GENERAL INFO

Title: 000066991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.813857090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0026 0.3042 -1.8359 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4108 -60.6673 -59.3200 3.9831 1.9441 0.0726

JOB |

Energies

Energy Value Units
SCF Done: -440.813851514 Eh
Zero-point correction 0.174030 Eh
Thermal correction to Energy 0.183839 Eh
Thermal correction to Enthalpy 0.184783 Eh
Thermal correction to Gibbs Free Energy 0.137317 Eh
Sum of electronic and zero-point Energies -440.639822 Eh
Sum of electronic and thermal Energies -440.630012 Eh
Sum of electronic and thermal Enthalpies -440.629068 Eh
Sum of electronic and thermal Free Energies -440.676534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2851 1.4845 0.7827 2.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1139 -58.5704 -61.1759 -4.6027 1.5144 0.4754

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