GENERAL INFO

Title: 000285863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.715332287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0568 -2.4726 0.0219 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6883 -89.8164 -117.2965 0.3654 0.0567 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -764.715331321 Eh
Zero-point correction 0.262524 Eh
Thermal correction to Energy 0.277576 Eh
Thermal correction to Enthalpy 0.278520 Eh
Thermal correction to Gibbs Free Energy 0.220477 Eh
Sum of electronic and zero-point Energies -764.452807 Eh
Sum of electronic and thermal Energies -764.437755 Eh
Sum of electronic and thermal Enthalpies -764.436811 Eh
Sum of electronic and thermal Free Energies -764.494855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1406 2.3301 0.0206 4.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6932 -89.8630 -117.2968 -0.5303 -0.0583 -0.0226

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