GENERAL INFO

Title: 000073136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -761.283177865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0628 -8.3715 0.0034 8.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6104 -118.6966 -101.9616 -0.2352 -4.9574 0.0451

JOB |

Energies

Energy Value Units
SCF Done: -761.283177569 Eh
Zero-point correction 0.208240 Eh
Thermal correction to Energy 0.222058 Eh
Thermal correction to Enthalpy 0.223002 Eh
Thermal correction to Gibbs Free Energy 0.166481 Eh
Sum of electronic and zero-point Energies -761.074937 Eh
Sum of electronic and thermal Energies -761.061120 Eh
Sum of electronic and thermal Enthalpies -761.060176 Eh
Sum of electronic and thermal Free Energies -761.116697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -8.3718 0.0008 8.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5906 -119.2289 -101.9796 -0.0004 -4.9295 0.0021

Report data Creative Commons License
This HTML file Creative Commons License