GENERAL INFO

Title: 000295256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.895583532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -0.6211 -0.0004 0.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5090 -107.7513 -117.3439 -20.5601 0.0023 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -838.895583476 Eh
Zero-point correction 0.257758 Eh
Thermal correction to Energy 0.274786 Eh
Thermal correction to Enthalpy 0.275730 Eh
Thermal correction to Gibbs Free Energy 0.210792 Eh
Sum of electronic and zero-point Energies -838.637826 Eh
Sum of electronic and thermal Energies -838.620798 Eh
Sum of electronic and thermal Enthalpies -838.619854 Eh
Sum of electronic and thermal Free Energies -838.684791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1300 -0.6213 -0.0005 0.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5508 -107.6946 -117.3439 -20.6138 -0.0017 0.0030

Report data Creative Commons License
This HTML file Creative Commons License