GENERAL INFO

Title: iprovalicarb_CONF365_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399589
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.37629099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7187 2.8636 -3.7418 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2059 -141.4848 -146.5752 -1.6917 3.9643 6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629099 Eh
Zero-point correction 0.440080 Eh
Thermal correction to Energy 0.465816 Eh
Thermal correction to Enthalpy 0.466760 Eh
Thermal correction to Gibbs Free Energy 0.380943 Eh
Sum of electronic and zero-point Energies -1037.936211 Eh
Sum of electronic and thermal Energies -1037.910475 Eh
Sum of electronic and thermal Enthalpies -1037.909531 Eh
Sum of electronic and thermal Free Energies -1037.995348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7187 2.8636 -3.7418 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2059 -141.4848 -146.5752 -1.6917 3.9643 6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629099 Eh

Energy Value Units
HF -1038.376291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7187 2.8636 -3.7418 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2059 -141.4848 -146.5752 -1.6917 3.9642 6.7156

JOB |

Energies

Energy Value Units
SCF Done: -1038.37629099 Eh

Energy Value Units
HF -1038.376291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7187 2.8636 -3.7418 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2059 -141.4848 -146.5752 -1.6917 3.9642 6.7156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.44464865 Eh

Energy Value Units
HF -1038.4446486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 2.8152 -3.7148 4.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2975 -141.2646 -146.2087 -1.8795 4.0456 6.4129

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