GENERAL INFO

Title: 000089068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -824.751242921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -1.4489 -0.0002 1.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0690 -113.2125 -115.4503 1.2656 0.0096 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -824.751217681 Eh
Zero-point correction 0.285323 Eh
Thermal correction to Energy 0.299788 Eh
Thermal correction to Enthalpy 0.300732 Eh
Thermal correction to Gibbs Free Energy 0.243123 Eh
Sum of electronic and zero-point Energies -824.465894 Eh
Sum of electronic and thermal Energies -824.451430 Eh
Sum of electronic and thermal Enthalpies -824.450486 Eh
Sum of electronic and thermal Free Energies -824.508095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4527 1.4291 0.0002 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1849 -113.1597 -115.4502 -1.3628 -0.0101 -0.0104

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