GENERAL INFO

Title: 000225360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.868531618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6952 5.5636 -0.0018 5.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0032 -74.4476 -70.9461 -0.5590 -0.0060 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -589.868529436 Eh
Zero-point correction 0.156206 Eh
Thermal correction to Energy 0.168507 Eh
Thermal correction to Enthalpy 0.169451 Eh
Thermal correction to Gibbs Free Energy 0.115425 Eh
Sum of electronic and zero-point Energies -589.712323 Eh
Sum of electronic and thermal Energies -589.700023 Eh
Sum of electronic and thermal Enthalpies -589.699079 Eh
Sum of electronic and thermal Free Energies -589.753105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 5.5533 0.0005 5.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1836 -74.4775 -70.9460 -0.5497 -0.0040 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License