GENERAL INFO

Title: 000009141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 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: -861.657512250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0960 -0.4023 0.3176 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7358 -105.4949 -133.4021 -4.7401 -0.3635 -1.3840

JOB |

Energies

Energy Value Units
SCF Done: -861.657493817 Eh
Zero-point correction 0.271967 Eh
Thermal correction to Energy 0.286815 Eh
Thermal correction to Enthalpy 0.287759 Eh
Thermal correction to Gibbs Free Energy 0.230396 Eh
Sum of electronic and zero-point Energies -861.385527 Eh
Sum of electronic and thermal Energies -861.370679 Eh
Sum of electronic and thermal Enthalpies -861.369735 Eh
Sum of electronic and thermal Free Energies -861.427098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0882 -0.4469 -0.3086 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5733 -105.6700 -133.4188 4.8877 -0.3057 1.2411

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