GENERAL INFO

Title: 000259940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O2
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: -989.807980299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3336 3.0661 -1.4605 5.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5900 -119.2832 -135.3110 -24.7028 -11.7219 6.4170

JOB |

Energies

Energy Value Units
SCF Done: -989.807995912 Eh
Zero-point correction 0.259064 Eh
Thermal correction to Energy 0.276424 Eh
Thermal correction to Enthalpy 0.277368 Eh
Thermal correction to Gibbs Free Energy 0.212473 Eh
Sum of electronic and zero-point Energies -989.548932 Eh
Sum of electronic and thermal Energies -989.531572 Eh
Sum of electronic and thermal Enthalpies -989.530628 Eh
Sum of electronic and thermal Free Energies -989.595523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2481 2.9913 -1.8224 5.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2310 -119.3072 -136.5751 -26.5953 -8.7499 4.4591

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