GENERAL INFO

Title: 000158345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -913.698436164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4441 -7.8545 -1.5359 11.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7997 -128.4457 -124.8297 4.4007 -10.0043 3.1900

JOB |

Energies

Energy Value Units
SCF Done: -913.698444156 Eh
Zero-point correction 0.245077 Eh
Thermal correction to Energy 0.262303 Eh
Thermal correction to Enthalpy 0.263247 Eh
Thermal correction to Gibbs Free Energy 0.199705 Eh
Sum of electronic and zero-point Energies -913.453367 Eh
Sum of electronic and thermal Energies -913.436141 Eh
Sum of electronic and thermal Enthalpies -913.435197 Eh
Sum of electronic and thermal Free Energies -913.498739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5537 -7.6762 1.8058 11.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5127 -128.9749 -124.6646 -6.3465 -9.6349 -2.7034

Report data Creative Commons License
This HTML file Creative Commons License