GENERAL INFO

Title: 000067484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41243
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: -686.219103909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 0.7055 0.0000 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0185 -84.5790 -105.2201 5.8928 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -686.219104406 Eh
Zero-point correction 0.208358 Eh
Thermal correction to Energy 0.219789 Eh
Thermal correction to Enthalpy 0.220733 Eh
Thermal correction to Gibbs Free Energy 0.171032 Eh
Sum of electronic and zero-point Energies -686.010746 Eh
Sum of electronic and thermal Energies -685.999316 Eh
Sum of electronic and thermal Enthalpies -685.998371 Eh
Sum of electronic and thermal Free Energies -686.048072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 0.7084 0.0000 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0058 -84.6082 -105.2200 5.8920 -0.0003 0.0003

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