GENERAL INFO

Title: 000087856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -763.525175533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5916 -3.3856 0.0019 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1607 -96.8816 -118.5848 10.2766 -0.0127 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -763.525159967 Eh
Zero-point correction 0.241641 Eh
Thermal correction to Energy 0.255403 Eh
Thermal correction to Enthalpy 0.256347 Eh
Thermal correction to Gibbs Free Energy 0.201681 Eh
Sum of electronic and zero-point Energies -763.283519 Eh
Sum of electronic and thermal Energies -763.269757 Eh
Sum of electronic and thermal Enthalpies -763.268813 Eh
Sum of electronic and thermal Free Energies -763.323479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 -3.3389 0.0019 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1384 -97.5080 -118.5844 9.4765 -0.0125 -0.0044

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