GENERAL INFO

Title: 000012094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.069967722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8322 0.0008 -0.2695 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4925 -74.4258 -80.1733 -0.0181 13.5833 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -703.069967342 Eh
Zero-point correction 0.167943 Eh
Thermal correction to Energy 0.179635 Eh
Thermal correction to Enthalpy 0.180579 Eh
Thermal correction to Gibbs Free Energy 0.127793 Eh
Sum of electronic and zero-point Energies -702.902024 Eh
Sum of electronic and thermal Energies -702.890332 Eh
Sum of electronic and thermal Enthalpies -702.889388 Eh
Sum of electronic and thermal Free Energies -702.942174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8332 -0.0010 0.2545 3.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0037 -74.4258 -80.2947 0.0294 -13.5721 0.0064

Report data Creative Commons License
This HTML file Creative Commons License