GENERAL INFO

Title: 000140959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73731
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: -514.777454862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1415 -1.6759 1.5904 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7770 -58.5543 -68.4857 -2.6029 -4.7130 -0.8488

JOB |

Energies

Energy Value Units
SCF Done: -514.777457183 Eh
Zero-point correction 0.157964 Eh
Thermal correction to Energy 0.167328 Eh
Thermal correction to Enthalpy 0.168272 Eh
Thermal correction to Gibbs Free Energy 0.123853 Eh
Sum of electronic and zero-point Energies -514.619493 Eh
Sum of electronic and thermal Energies -514.610130 Eh
Sum of electronic and thermal Enthalpies -514.609185 Eh
Sum of electronic and thermal Free Energies -514.653604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1599 -1.6778 1.5513 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4505 -58.6846 -68.5734 -2.3512 -4.7079 -0.5811

Report data Creative Commons License
This HTML file Creative Commons License