GENERAL INFO

Title: 000035245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1027.49631295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 -0.5627 0.0290 0.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5327 -117.4281 -154.8717 -0.1446 -0.5638 -1.5830

JOB |

Energies

Energy Value Units
SCF Done: -1027.49629582 Eh
Zero-point correction 0.318363 Eh
Thermal correction to Energy 0.337923 Eh
Thermal correction to Enthalpy 0.338867 Eh
Thermal correction to Gibbs Free Energy 0.267202 Eh
Sum of electronic and zero-point Energies -1027.177933 Eh
Sum of electronic and thermal Energies -1027.158373 Eh
Sum of electronic and thermal Enthalpies -1027.157429 Eh
Sum of electronic and thermal Free Energies -1027.229093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 -0.5556 -0.0033 0.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5353 -117.3546 -154.9466 -0.0615 -0.0464 0.0410

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