GENERAL INFO

Title: 000182768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2
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: -514.810890262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 3.4994 0.3719 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3524 -63.7772 -64.0144 -11.0998 3.4142 1.1097

JOB |

Energies

Energy Value Units
SCF Done: -514.810869759 Eh
Zero-point correction 0.156808 Eh
Thermal correction to Energy 0.167162 Eh
Thermal correction to Enthalpy 0.168107 Eh
Thermal correction to Gibbs Free Energy 0.119988 Eh
Sum of electronic and zero-point Energies -514.654061 Eh
Sum of electronic and thermal Energies -514.643707 Eh
Sum of electronic and thermal Enthalpies -514.642763 Eh
Sum of electronic and thermal Free Energies -514.690881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6227 3.5160 0.1614 3.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2514 -63.3647 -64.4299 10.4782 5.0904 -1.0904

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