GENERAL INFO

Title: 000097438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63044
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: -514.782826795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1654 -3.1045 0.2137 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0030 -68.6133 -65.1205 6.3022 -0.1433 0.4136

JOB |

Energies

Energy Value Units
SCF Done: -514.782825114 Eh
Zero-point correction 0.153363 Eh
Thermal correction to Energy 0.164409 Eh
Thermal correction to Enthalpy 0.165353 Eh
Thermal correction to Gibbs Free Energy 0.116925 Eh
Sum of electronic and zero-point Energies -514.629462 Eh
Sum of electronic and thermal Energies -514.618416 Eh
Sum of electronic and thermal Enthalpies -514.617472 Eh
Sum of electronic and thermal Free Energies -514.665900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1936 3.0737 -0.0127 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5248 -68.7834 -65.1033 -6.6792 -0.0012 -0.0084

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