GENERAL INFO

Title: 000032958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -996.745321541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 0.6426 0.7807 1.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8100 -128.2821 -138.6968 -1.4994 -10.6354 -4.0398

JOB |

Energies

Energy Value Units
SCF Done: -996.745312491 Eh
Zero-point correction 0.378157 Eh
Thermal correction to Energy 0.398352 Eh
Thermal correction to Enthalpy 0.399296 Eh
Thermal correction to Gibbs Free Energy 0.326824 Eh
Sum of electronic and zero-point Energies -996.367155 Eh
Sum of electronic and thermal Energies -996.346960 Eh
Sum of electronic and thermal Enthalpies -996.346016 Eh
Sum of electronic and thermal Free Energies -996.418489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5028 0.6847 -0.7697 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0765 -128.1509 -138.8542 1.8863 -10.5176 3.4752

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