GENERAL INFO

Title: 000164567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100527
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: -861.656369343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 -2.2494 0.0001 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0245 -113.0869 -135.6105 0.9673 -0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -861.656369852 Eh
Zero-point correction 0.271148 Eh
Thermal correction to Energy 0.286051 Eh
Thermal correction to Enthalpy 0.286995 Eh
Thermal correction to Gibbs Free Energy 0.229297 Eh
Sum of electronic and zero-point Energies -861.385222 Eh
Sum of electronic and thermal Energies -861.370319 Eh
Sum of electronic and thermal Enthalpies -861.369375 Eh
Sum of electronic and thermal Free Energies -861.427073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 -2.2492 0.0001 2.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0241 -113.1533 -135.6105 0.9786 -0.0002 -0.0009

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