GENERAL INFO

Title: 000135567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 5
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: -1043.53270510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5507 -1.0102 1.0686 3.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0874 -122.9663 -154.9658 -43.6615 -3.8042 0.3558

JOB |

Energies

Energy Value Units
SCF Done: -1043.53270702 Eh
Zero-point correction 0.308086 Eh
Thermal correction to Energy 0.327385 Eh
Thermal correction to Enthalpy 0.328329 Eh
Thermal correction to Gibbs Free Energy 0.257146 Eh
Sum of electronic and zero-point Energies -1043.224621 Eh
Sum of electronic and thermal Energies -1043.205322 Eh
Sum of electronic and thermal Enthalpies -1043.204378 Eh
Sum of electronic and thermal Free Energies -1043.275561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5334 -1.0242 -1.1120 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4721 -123.7422 -154.9597 43.8557 -3.2146 -0.2065

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