GENERAL INFO

Title: 000064799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.478540486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4175 3.4388 0.0018 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1471 -59.3102 -64.9661 6.1326 0.0152 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -476.478542017 Eh
Zero-point correction 0.133869 Eh
Thermal correction to Energy 0.143452 Eh
Thermal correction to Enthalpy 0.144397 Eh
Thermal correction to Gibbs Free Energy 0.097927 Eh
Sum of electronic and zero-point Energies -476.344673 Eh
Sum of electronic and thermal Energies -476.335090 Eh
Sum of electronic and thermal Enthalpies -476.334145 Eh
Sum of electronic and thermal Free Energies -476.380615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4326 -3.4103 0.0019 7.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4563 -59.2920 -64.9661 6.1460 -0.0018 0.0070

Report data Creative Commons License
This HTML file Creative Commons License