GENERAL INFO

Title: 000149803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 2
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: -858.459446084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5337 3.3504 0.0014 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1554 -103.1574 -119.0970 -13.7381 -0.0024 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -858.459451498 Eh
Zero-point correction 0.232862 Eh
Thermal correction to Energy 0.246398 Eh
Thermal correction to Enthalpy 0.247342 Eh
Thermal correction to Gibbs Free Energy 0.192983 Eh
Sum of electronic and zero-point Energies -858.226590 Eh
Sum of electronic and thermal Energies -858.213054 Eh
Sum of electronic and thermal Enthalpies -858.212109 Eh
Sum of electronic and thermal Free Energies -858.266468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5201 3.3727 0.0015 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7211 -103.1097 -119.0971 -13.2602 -0.0021 -0.0089

Report data Creative Commons License
This HTML file Creative Commons License