GENERAL INFO

Title: 000145792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -748.679106305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5492 -0.3247 0.3959 2.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6665 -98.8532 -117.1811 1.5526 0.7540 -3.0881

JOB |

Energies

Energy Value Units
SCF Done: -748.679044685 Eh
Zero-point correction 0.275341 Eh
Thermal correction to Energy 0.289970 Eh
Thermal correction to Enthalpy 0.290914 Eh
Thermal correction to Gibbs Free Energy 0.234599 Eh
Sum of electronic and zero-point Energies -748.403704 Eh
Sum of electronic and thermal Energies -748.389075 Eh
Sum of electronic and thermal Enthalpies -748.388130 Eh
Sum of electronic and thermal Free Energies -748.444446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5294 -0.3666 0.4782 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2642 -98.4116 -117.6775 1.1528 -0.6057 -0.1877

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