GENERAL INFO

Title: 000117607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89420
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: -589.943554541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7763 -1.5362 1.0272 3.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7263 -71.9866 -66.1778 -3.3294 1.7048 -2.5490

JOB |

Energies

Energy Value Units
SCF Done: -589.943543132 Eh
Zero-point correction 0.159728 Eh
Thermal correction to Energy 0.171237 Eh
Thermal correction to Enthalpy 0.172181 Eh
Thermal correction to Gibbs Free Energy 0.121306 Eh
Sum of electronic and zero-point Energies -589.783815 Eh
Sum of electronic and thermal Energies -589.772306 Eh
Sum of electronic and thermal Enthalpies -589.771362 Eh
Sum of electronic and thermal Free Energies -589.822238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6244 2.0417 -0.2622 3.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1091 -69.4921 -69.1539 2.9424 -0.4754 -3.8930

Report data Creative Commons License
This HTML file Creative Commons License