GENERAL INFO

Title: 000008635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8569
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: -514.820166291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -0.3193 -0.0121 0.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3975 -56.7048 -68.2418 6.8095 -0.0907 0.2811

JOB |

Energies

Energy Value Units
SCF Done: -514.820182304 Eh
Zero-point correction 0.156882 Eh
Thermal correction to Energy 0.167054 Eh
Thermal correction to Enthalpy 0.167999 Eh
Thermal correction to Gibbs Free Energy 0.121170 Eh
Sum of electronic and zero-point Energies -514.663300 Eh
Sum of electronic and thermal Energies -514.653128 Eh
Sum of electronic and thermal Enthalpies -514.652184 Eh
Sum of electronic and thermal Free Energies -514.699012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5003 0.3004 0.0112 0.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7532 -57.2360 -68.2556 -6.5973 0.0043 0.0220

Report data Creative Commons License
This HTML file Creative Commons License