GENERAL INFO

Title: 000251082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2
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: -763.491624250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9068 -3.4687 -0.0014 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9388 -108.8902 -108.7025 -9.2446 -0.0038 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -763.491625983 Eh
Zero-point correction 0.240897 Eh
Thermal correction to Energy 0.253737 Eh
Thermal correction to Enthalpy 0.254681 Eh
Thermal correction to Gibbs Free Energy 0.201084 Eh
Sum of electronic and zero-point Energies -763.250729 Eh
Sum of electronic and thermal Energies -763.237889 Eh
Sum of electronic and thermal Enthalpies -763.236945 Eh
Sum of electronic and thermal Free Energies -763.290542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8652 -3.4793 -0.0014 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7026 -109.2092 -108.7024 -8.9928 -0.0035 -0.0047

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