GENERAL INFO

Title: 000149858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -628.623933694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3132 3.1722 0.0302 3.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4574 -93.4404 -90.1916 -7.2988 -0.2969 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -628.623928848 Eh
Zero-point correction 0.156808 Eh
Thermal correction to Energy 0.167695 Eh
Thermal correction to Enthalpy 0.168639 Eh
Thermal correction to Gibbs Free Energy 0.119605 Eh
Sum of electronic and zero-point Energies -628.467121 Eh
Sum of electronic and thermal Energies -628.456234 Eh
Sum of electronic and thermal Enthalpies -628.455290 Eh
Sum of electronic and thermal Free Energies -628.504324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8436 -2.7068 -0.0274 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7108 -89.9386 -90.1963 -12.0001 -0.1373 -0.1260

Report data Creative Commons License
This HTML file Creative Commons License