GENERAL INFO

Title: 000144109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.550791145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4351 3.3044 0.0035 4.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2725 -53.2813 -62.8735 10.2205 0.0219 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -439.550785152 Eh
Zero-point correction 0.151073 Eh
Thermal correction to Energy 0.160211 Eh
Thermal correction to Enthalpy 0.161155 Eh
Thermal correction to Gibbs Free Energy 0.116482 Eh
Sum of electronic and zero-point Energies -439.399713 Eh
Sum of electronic and thermal Energies -439.390574 Eh
Sum of electronic and thermal Enthalpies -439.389630 Eh
Sum of electronic and thermal Free Energies -439.434303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3575 3.3603 0.0035 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3952 -53.9451 -62.8735 10.0593 0.0209 -0.0060

Report data Creative Commons License
This HTML file Creative Commons License