GENERAL INFO

Title: 000074079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -664.865020424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4685 0.5139 0.0010 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8108 -69.0990 -82.9347 0.2792 -0.0058 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -664.865027618 Eh
Zero-point correction 0.149589 Eh
Thermal correction to Energy 0.160645 Eh
Thermal correction to Enthalpy 0.161589 Eh
Thermal correction to Gibbs Free Energy 0.112216 Eh
Sum of electronic and zero-point Energies -664.715439 Eh
Sum of electronic and thermal Energies -664.704383 Eh
Sum of electronic and thermal Enthalpies -664.703439 Eh
Sum of electronic and thermal Free Energies -664.752811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4740 -0.4645 0.0010 4.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4087 -69.0452 -82.9350 0.5722 0.0041 0.0012

Report data Creative Commons License
This HTML file Creative Commons License