GENERAL INFO

Title: 000291210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O2
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: -913.679468165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5631 2.1764 2.7829 4.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5731 -124.8789 -124.7352 14.8216 -10.5066 2.7153

JOB |

Energies

Energy Value Units
SCF Done: -913.679505011 Eh
Zero-point correction 0.247901 Eh
Thermal correction to Energy 0.263848 Eh
Thermal correction to Enthalpy 0.264793 Eh
Thermal correction to Gibbs Free Energy 0.204682 Eh
Sum of electronic and zero-point Energies -913.431604 Eh
Sum of electronic and thermal Energies -913.415657 Eh
Sum of electronic and thermal Enthalpies -913.414712 Eh
Sum of electronic and thermal Free Energies -913.474823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 -2.4191 -2.6853 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9319 -124.0447 -126.0387 -13.8310 11.5331 3.3283

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