GENERAL INFO

Title: meptyl-dinocap_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423992
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1261.44170394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 -2.5691 3.0612 7.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -1261.44170394 Eh
Zero-point correction 0.406668 Eh
Thermal correction to Energy 0.433566 Eh
Thermal correction to Enthalpy 0.434510 Eh
Thermal correction to Gibbs Free Energy 0.347614 Eh
Sum of electronic and zero-point Energies -1261.035036 Eh
Sum of electronic and thermal Energies -1261.008138 Eh
Sum of electronic and thermal Enthalpies -1261.007194 Eh
Sum of electronic and thermal Free Energies -1261.094090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 -2.5691 3.0611 7.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -1261.44170394 Eh

Energy Value Units
HF -1261.4417039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 -2.5691 3.0612 7.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125

JOB |

Energies

Energy Value Units
SCF Done: -1261.44170394 Eh

Energy Value Units
HF -1261.4417039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 -2.5691 3.0612 7.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1511 -165.3554 -158.1124 -6.0862 5.6575 0.9125

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1261.52783500 Eh

Energy Value Units
HF -1261.527835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3888 -2.4744 3.0323 7.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0715 -164.3871 -157.3840 -6.1642 5.2549 0.9786

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