GENERAL INFO

Title: 000023520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -685.232804429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1582 -5.5668 0.0023 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0129 -73.7960 -99.5817 -4.6602 0.0001 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -685.232802718 Eh
Zero-point correction 0.198571 Eh
Thermal correction to Energy 0.211040 Eh
Thermal correction to Enthalpy 0.211984 Eh
Thermal correction to Gibbs Free Energy 0.160382 Eh
Sum of electronic and zero-point Energies -685.034231 Eh
Sum of electronic and thermal Energies -685.021763 Eh
Sum of electronic and thermal Enthalpies -685.020819 Eh
Sum of electronic and thermal Free Energies -685.072420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1132 5.5679 0.0023 5.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9246 -74.6716 -99.5816 -4.4492 -0.0001 0.0093

Report data Creative Commons License
This HTML file Creative Commons License