GENERAL INFO

Title: 000095981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64690
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: -800.516274222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7252 3.6024 -0.9909 4.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0844 -107.5534 -108.9157 14.9399 1.5188 2.7532

JOB |

Energies

Energy Value Units
SCF Done: -800.516326636 Eh
Zero-point correction 0.236469 Eh
Thermal correction to Energy 0.251266 Eh
Thermal correction to Enthalpy 0.252210 Eh
Thermal correction to Gibbs Free Energy 0.193489 Eh
Sum of electronic and zero-point Energies -800.279858 Eh
Sum of electronic and thermal Energies -800.265061 Eh
Sum of electronic and thermal Enthalpies -800.264117 Eh
Sum of electronic and thermal Free Energies -800.322838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7765 -3.6925 0.3795 4.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8066 -108.0281 -108.4542 -14.6341 -3.2337 1.7951

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