GENERAL INFO

Title: 000032897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -480.064572438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7612 0.2933 0.1182 0.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4633 -58.4729 -68.9984 4.0481 3.4463 2.5792

JOB |

Energies

Energy Value Units
SCF Done: -480.064574543 Eh
Zero-point correction 0.200785 Eh
Thermal correction to Energy 0.212064 Eh
Thermal correction to Enthalpy 0.213008 Eh
Thermal correction to Gibbs Free Energy 0.163659 Eh
Sum of electronic and zero-point Energies -479.863790 Eh
Sum of electronic and thermal Energies -479.852510 Eh
Sum of electronic and thermal Enthalpies -479.851566 Eh
Sum of electronic and thermal Free Energies -479.900915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7596 0.3003 0.1097 0.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2935 -58.2731 -69.1436 4.2022 3.3315 2.2642

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