GENERAL INFO

Title: 000086884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -779.302594725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8167 -0.1005 -0.7545 1.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1010 -99.9934 -93.9307 -2.2107 -0.0052 -0.6625

JOB |

Energies

Energy Value Units
SCF Done: -779.302597242 Eh
Zero-point correction 0.182020 Eh
Thermal correction to Energy 0.195798 Eh
Thermal correction to Enthalpy 0.196742 Eh
Thermal correction to Gibbs Free Energy 0.140743 Eh
Sum of electronic and zero-point Energies -779.120577 Eh
Sum of electronic and thermal Energies -779.106800 Eh
Sum of electronic and thermal Enthalpies -779.105855 Eh
Sum of electronic and thermal Free Energies -779.161855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8065 -0.1244 0.7747 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5630 -100.0898 -93.8942 1.8657 -0.4060 0.3020

Report data Creative Commons License
This HTML file Creative Commons License