GENERAL INFO

Title: 000134468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74419
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: -764.684816535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 2.1550 -0.0882 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1595 -94.8757 -117.3807 1.9039 0.3663 0.9296

JOB |

Energies

Energy Value Units
SCF Done: -764.684820511 Eh
Zero-point correction 0.264027 Eh
Thermal correction to Energy 0.278151 Eh
Thermal correction to Enthalpy 0.279095 Eh
Thermal correction to Gibbs Free Energy 0.222096 Eh
Sum of electronic and zero-point Energies -764.420793 Eh
Sum of electronic and thermal Energies -764.406670 Eh
Sum of electronic and thermal Enthalpies -764.405726 Eh
Sum of electronic and thermal Free Energies -764.462725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9988 2.1330 -0.1304 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2289 -95.0025 -117.4084 1.7832 0.5371 0.3369

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