GENERAL INFO

Title: 000087137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 3
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: -589.847191370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3878 4.1632 -0.0007 6.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3903 -71.0709 -70.8648 -3.8663 0.0012 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -589.847177150 Eh
Zero-point correction 0.158772 Eh
Thermal correction to Energy 0.170067 Eh
Thermal correction to Enthalpy 0.171011 Eh
Thermal correction to Gibbs Free Energy 0.119625 Eh
Sum of electronic and zero-point Energies -589.688405 Eh
Sum of electronic and thermal Energies -589.677110 Eh
Sum of electronic and thermal Enthalpies -589.676166 Eh
Sum of electronic and thermal Free Energies -589.727552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2527 4.3323 0.0006 6.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5105 -71.3414 -70.8647 3.8442 0.0014 0.0003

Report data Creative Commons License
This HTML file Creative Commons License