GENERAL INFO

Title: 000145741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -764.726222135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4564 3.7853 -0.0002 4.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8875 -100.4068 -117.4260 7.8771 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -764.726221651 Eh
Zero-point correction 0.262742 Eh
Thermal correction to Energy 0.277626 Eh
Thermal correction to Enthalpy 0.278570 Eh
Thermal correction to Gibbs Free Energy 0.221503 Eh
Sum of electronic and zero-point Energies -764.463480 Eh
Sum of electronic and thermal Energies -764.448596 Eh
Sum of electronic and thermal Enthalpies -764.447652 Eh
Sum of electronic and thermal Free Energies -764.504719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4377 -3.7973 -0.0002 4.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3817 -100.6657 -117.4260 8.3531 0.0007 0.0008

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