GENERAL INFO

Title: 000149587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83028
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: -800.607996141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0892 -3.2081 0.0002 3.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8104 -87.8568 -116.4874 13.2874 -0.0012 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -800.607977746 Eh
Zero-point correction 0.238683 Eh
Thermal correction to Energy 0.253372 Eh
Thermal correction to Enthalpy 0.254316 Eh
Thermal correction to Gibbs Free Energy 0.197625 Eh
Sum of electronic and zero-point Energies -800.369295 Eh
Sum of electronic and thermal Energies -800.354606 Eh
Sum of electronic and thermal Enthalpies -800.353661 Eh
Sum of electronic and thermal Free Energies -800.410352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9795 3.2768 0.0002 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0091 -88.9494 -116.4869 14.7688 0.0014 0.0023

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