GENERAL INFO

Title: 000020478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2
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: -841.958511893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 0.5075 4.9769 5.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0060 -106.8885 -126.4106 3.2940 -0.1954 -1.9950

JOB |

Energies

Energy Value Units
SCF Done: -841.958377718 Eh
Zero-point correction 0.293062 Eh
Thermal correction to Energy 0.311525 Eh
Thermal correction to Enthalpy 0.312469 Eh
Thermal correction to Gibbs Free Energy 0.245155 Eh
Sum of electronic and zero-point Energies -841.665315 Eh
Sum of electronic and thermal Energies -841.646853 Eh
Sum of electronic and thermal Enthalpies -841.645909 Eh
Sum of electronic and thermal Free Energies -841.713223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0336 5.0022 5.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1610 -106.5332 -126.3377 -0.1693 0.0460 -0.1087

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