GENERAL INFO

Title: 000249459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N2O2
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: -835.240805459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 -2.8002 0.0000 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3105 -120.9689 -111.0285 5.8500 -0.0013 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -835.240805650 Eh
Zero-point correction 0.192592 Eh
Thermal correction to Energy 0.205700 Eh
Thermal correction to Enthalpy 0.206644 Eh
Thermal correction to Gibbs Free Energy 0.152941 Eh
Sum of electronic and zero-point Energies -835.048214 Eh
Sum of electronic and thermal Energies -835.035106 Eh
Sum of electronic and thermal Enthalpies -835.034162 Eh
Sum of electronic and thermal Free Energies -835.087864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9130 -2.7946 0.0000 2.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3971 -121.0100 -111.0285 -6.1939 -0.0012 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License