GENERAL INFO

Title: meptyldinocap_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237153
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: -1261.44350101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -3.3668 3.1494 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1574 -165.3315 -158.5223 -4.7628 5.3185 1.1107

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350101 Eh
Zero-point correction 0.406811 Eh
Thermal correction to Energy 0.433575 Eh
Thermal correction to Enthalpy 0.434520 Eh
Thermal correction to Gibbs Free Energy 0.348721 Eh
Sum of electronic and zero-point Energies -1261.036690 Eh
Sum of electronic and thermal Energies -1261.009926 Eh
Sum of electronic and thermal Enthalpies -1261.008981 Eh
Sum of electronic and thermal Free Energies -1261.094780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -3.3668 3.1494 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1574 -165.3315 -158.5223 -4.7628 5.3185 1.1107

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350101 Eh

Energy Value Units
HF -1261.443501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -3.3668 3.1494 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1574 -165.3315 -158.5223 -4.7628 5.3185 1.1107

JOB |

Energies

Energy Value Units
SCF Done: -1261.44350101 Eh

Energy Value Units
HF -1261.443501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1636 -3.3668 3.1494 7.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1574 -165.3315 -158.5223 -4.7628 5.3185 1.1107

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.52969871 Eh

Energy Value Units
HF -1261.5296987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0598 -3.2671 3.1210 7.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0681 -164.3928 -157.7663 -4.7946 4.8911 1.1393

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