GENERAL INFO

Title: 000124555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -996.631392684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 -0.8929 1.2079 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6723 -133.6806 -149.9874 -0.0935 7.8577 3.7596

JOB |

Energies

Energy Value Units
SCF Done: -996.631254633 Eh
Zero-point correction 0.366235 Eh
Thermal correction to Energy 0.384909 Eh
Thermal correction to Enthalpy 0.385853 Eh
Thermal correction to Gibbs Free Energy 0.318597 Eh
Sum of electronic and zero-point Energies -996.265020 Eh
Sum of electronic and thermal Energies -996.246346 Eh
Sum of electronic and thermal Enthalpies -996.245402 Eh
Sum of electronic and thermal Free Energies -996.312658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2408 0.8462 1.1312 2.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7955 -132.8418 -152.1548 -0.0299 -4.8142 -1.6007

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