GENERAL INFO

Title: 000153653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1
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: -800.595627115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1764 3.6809 -0.0002 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5019 -91.9794 -116.6687 -3.0670 0.0016 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -800.595634252 Eh
Zero-point correction 0.239359 Eh
Thermal correction to Energy 0.253650 Eh
Thermal correction to Enthalpy 0.254594 Eh
Thermal correction to Gibbs Free Energy 0.198408 Eh
Sum of electronic and zero-point Energies -800.356275 Eh
Sum of electronic and thermal Energies -800.341984 Eh
Sum of electronic and thermal Enthalpies -800.341040 Eh
Sum of electronic and thermal Free Energies -800.397226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0917 3.6840 0.0002 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6727 -91.6889 -116.6691 2.9596 0.0015 0.0008

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