GENERAL INFO

Title: 000256435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.356538859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9635 -3.8703 -0.0017 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9840 -99.8835 -108.0816 -11.6469 -0.0054 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -782.356524796 Eh
Zero-point correction 0.217908 Eh
Thermal correction to Energy 0.232766 Eh
Thermal correction to Enthalpy 0.233710 Eh
Thermal correction to Gibbs Free Energy 0.174409 Eh
Sum of electronic and zero-point Energies -782.138617 Eh
Sum of electronic and thermal Energies -782.123759 Eh
Sum of electronic and thermal Enthalpies -782.122815 Eh
Sum of electronic and thermal Free Energies -782.182116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4599 3.7118 0.0017 3.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9510 -96.6570 -108.0806 13.2466 0.0056 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License