GENERAL INFO

Title: 000136370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 1
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: -940.133577858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 0.0000 0.0424 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1235 -119.5191 -145.6495 0.0443 -0.6404 3.6636

JOB |

Energies

Energy Value Units
SCF Done: -940.133567524 Eh
Zero-point correction 0.325118 Eh
Thermal correction to Energy 0.343791 Eh
Thermal correction to Enthalpy 0.344735 Eh
Thermal correction to Gibbs Free Energy 0.275778 Eh
Sum of electronic and zero-point Energies -939.808450 Eh
Sum of electronic and thermal Energies -939.789777 Eh
Sum of electronic and thermal Enthalpies -939.788832 Eh
Sum of electronic and thermal Free Energies -939.857789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0838 -0.0027 0.0001 2.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1316 -119.0819 -146.1002 0.0380 0.0795 1.3593

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