GENERAL INFO

Title: 000080725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -823.582091545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2708 -3.2605 -0.0255 6.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3796 -108.1633 -128.3315 20.1657 0.0798 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -823.582089925 Eh
Zero-point correction 0.263382 Eh
Thermal correction to Energy 0.279275 Eh
Thermal correction to Enthalpy 0.280220 Eh
Thermal correction to Gibbs Free Energy 0.220135 Eh
Sum of electronic and zero-point Energies -823.318708 Eh
Sum of electronic and thermal Energies -823.302814 Eh
Sum of electronic and thermal Enthalpies -823.301870 Eh
Sum of electronic and thermal Free Energies -823.361955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2517 3.2913 -0.0018 6.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4733 -108.6687 -128.3313 20.6591 -0.0079 0.0007

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