GENERAL INFO

Title: 000067478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41249
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: -686.218252807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4497 -0.5448 0.0001 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1339 -78.7545 -105.1431 -11.5708 -0.0014 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -686.218229154 Eh
Zero-point correction 0.209511 Eh
Thermal correction to Energy 0.220910 Eh
Thermal correction to Enthalpy 0.221854 Eh
Thermal correction to Gibbs Free Energy 0.172190 Eh
Sum of electronic and zero-point Energies -686.008718 Eh
Sum of electronic and thermal Energies -685.997319 Eh
Sum of electronic and thermal Enthalpies -685.996375 Eh
Sum of electronic and thermal Free Energies -686.046039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4721 0.3771 0.0001 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1084 -79.9060 -105.1431 -11.8059 0.0006 -0.0002

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