GENERAL INFO

Title: 000032896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19268
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: -480.068472867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3887 1.3729 -0.4023 1.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0498 -67.4447 -68.6050 -1.4824 -1.8822 0.8943

JOB |

Energies

Energy Value Units
SCF Done: -480.068452401 Eh
Zero-point correction 0.200994 Eh
Thermal correction to Energy 0.212200 Eh
Thermal correction to Enthalpy 0.213144 Eh
Thermal correction to Gibbs Free Energy 0.163984 Eh
Sum of electronic and zero-point Energies -479.867458 Eh
Sum of electronic and thermal Energies -479.856253 Eh
Sum of electronic and thermal Enthalpies -479.855308 Eh
Sum of electronic and thermal Free Energies -479.904469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3837 1.3503 0.4766 1.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0330 -67.3034 -68.6596 1.4339 -2.1559 -0.9036

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