GENERAL INFO

Title: 000164555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 N 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: -876.521280681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5384 -121.4679 -131.3893 8.3763 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -876.521272239 Eh
Zero-point correction 0.238483 Eh
Thermal correction to Energy 0.251869 Eh
Thermal correction to Enthalpy 0.252813 Eh
Thermal correction to Gibbs Free Energy 0.199295 Eh
Sum of electronic and zero-point Energies -876.282789 Eh
Sum of electronic and thermal Energies -876.269403 Eh
Sum of electronic and thermal Enthalpies -876.268459 Eh
Sum of electronic and thermal Free Energies -876.321978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4967 -121.5100 -131.3891 8.3086 0.0000 0.0001

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