GENERAL INFO

Title: 000074396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.89979411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0705 1.6239 0.0726 2.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4119 -123.7295 -131.9516 -3.7168 -0.8361 -12.9568

JOB |

Energies

Energy Value Units
SCF Done: -1103.89981430 Eh
Zero-point correction 0.341105 Eh
Thermal correction to Energy 0.361710 Eh
Thermal correction to Enthalpy 0.362655 Eh
Thermal correction to Gibbs Free Energy 0.289747 Eh
Sum of electronic and zero-point Energies -1103.558710 Eh
Sum of electronic and thermal Energies -1103.538104 Eh
Sum of electronic and thermal Enthalpies -1103.537160 Eh
Sum of electronic and thermal Free Energies -1103.610067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1736 1.3692 -0.6239 2.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3507 -117.4943 -138.2294 1.2625 -3.9994 8.5537

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