GENERAL INFO

Title: 000035221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26572
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: -1027.49308731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1173 1.0537 0.0717 2.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8251 -120.3924 -154.9901 -4.8216 -1.0584 1.4008

JOB |

Energies

Energy Value Units
SCF Done: -1027.49312794 Eh
Zero-point correction 0.317518 Eh
Thermal correction to Energy 0.337548 Eh
Thermal correction to Enthalpy 0.338493 Eh
Thermal correction to Gibbs Free Energy 0.266803 Eh
Sum of electronic and zero-point Energies -1027.175610 Eh
Sum of electronic and thermal Energies -1027.155580 Eh
Sum of electronic and thermal Enthalpies -1027.154635 Eh
Sum of electronic and thermal Free Energies -1027.226324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1706 0.9424 0.0000 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5564 -120.7920 -155.0596 -3.7617 -0.0232 -0.0072

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