GENERAL INFO

Title: 000129592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.793343826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7710 -5.1159 -2.3466 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7357 -73.9887 -70.1195 2.9659 7.1336 1.6969

JOB |

Energies

Energy Value Units
SCF Done: -552.793325166 Eh
Zero-point correction 0.159760 Eh
Thermal correction to Energy 0.170802 Eh
Thermal correction to Enthalpy 0.171746 Eh
Thermal correction to Gibbs Free Energy 0.121921 Eh
Sum of electronic and zero-point Energies -552.633565 Eh
Sum of electronic and thermal Energies -552.622523 Eh
Sum of electronic and thermal Enthalpies -552.621579 Eh
Sum of electronic and thermal Free Energies -552.671404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 -4.9235 -2.7306 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9564 -74.7800 -69.3773 1.3821 7.5247 1.1508

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