GENERAL INFO

Title: 000003570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 3 O 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: -1160.64201162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 7.6607 0.0525 7.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0111 -134.0457 -161.3069 -1.6840 0.2072 0.7137

JOB |

Energies

Energy Value Units
SCF Done: -1160.64202141 Eh
Zero-point correction 0.319311 Eh
Thermal correction to Energy 0.339690 Eh
Thermal correction to Enthalpy 0.340635 Eh
Thermal correction to Gibbs Free Energy 0.271153 Eh
Sum of electronic and zero-point Energies -1160.322711 Eh
Sum of electronic and thermal Energies -1160.302331 Eh
Sum of electronic and thermal Enthalpies -1160.301387 Eh
Sum of electronic and thermal Free Energies -1160.370869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8436 -7.6452 -0.1411 7.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9654 -135.3449 -161.2841 1.8477 -0.1578 1.0990

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