GENERAL INFO

Title: 000147615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -686.211943683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 2.6021 -0.0002 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3930 -76.4419 -105.1137 -8.4482 0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -686.211948610 Eh
Zero-point correction 0.208626 Eh
Thermal correction to Energy 0.220112 Eh
Thermal correction to Enthalpy 0.221056 Eh
Thermal correction to Gibbs Free Energy 0.171202 Eh
Sum of electronic and zero-point Energies -686.003323 Eh
Sum of electronic and thermal Energies -685.991837 Eh
Sum of electronic and thermal Enthalpies -685.990893 Eh
Sum of electronic and thermal Free Energies -686.040747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6537 2.6201 -0.0002 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2567 -76.5433 -105.1139 -8.6195 0.0013 -0.0005

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