GENERAL INFO

Title: 000021652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -875.743787231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7784 0.6012 -0.2366 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9863 -96.8624 -117.9501 -11.1770 3.0595 -5.6673

JOB |

Energies

Energy Value Units
SCF Done: -875.743722173 Eh
Zero-point correction 0.240901 Eh
Thermal correction to Energy 0.257352 Eh
Thermal correction to Enthalpy 0.258297 Eh
Thermal correction to Gibbs Free Energy 0.194757 Eh
Sum of electronic and zero-point Energies -875.502821 Eh
Sum of electronic and thermal Energies -875.486370 Eh
Sum of electronic and thermal Enthalpies -875.485426 Eh
Sum of electronic and thermal Free Energies -875.548965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7656 0.7185 -0.0036 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3136 -96.0054 -119.3703 -12.5242 -0.0122 -0.1283

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