GENERAL INFO

Title: 000275184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192119
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: -838.879393125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5326 -3.6157 -0.8139 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4941 -114.0840 -91.8085 -3.5435 4.0121 -2.8304

JOB |

Energies

Energy Value Units
SCF Done: -838.879425847 Eh
Zero-point correction 0.257173 Eh
Thermal correction to Energy 0.273638 Eh
Thermal correction to Enthalpy 0.274582 Eh
Thermal correction to Gibbs Free Energy 0.212179 Eh
Sum of electronic and zero-point Energies -838.622252 Eh
Sum of electronic and thermal Energies -838.605788 Eh
Sum of electronic and thermal Enthalpies -838.604844 Eh
Sum of electronic and thermal Free Energies -838.667247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 -3.3002 -0.6314 4.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0095 -109.2023 -100.8085 -2.8097 7.6950 -9.2641

Report data Creative Commons License
This HTML file Creative Commons License