GENERAL INFO

Title: 000132422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 4 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: -1139.76588835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3693 -2.7255 -2.0426 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5154 -149.2546 -147.3721 2.6185 -14.0659 -16.9139

JOB |

Energies

Energy Value Units
SCF Done: -1139.76583016 Eh
Zero-point correction 0.323434 Eh
Thermal correction to Energy 0.343610 Eh
Thermal correction to Enthalpy 0.344555 Eh
Thermal correction to Gibbs Free Energy 0.272813 Eh
Sum of electronic and zero-point Energies -1139.442397 Eh
Sum of electronic and thermal Energies -1139.422220 Eh
Sum of electronic and thermal Enthalpies -1139.421276 Eh
Sum of electronic and thermal Free Energies -1139.493017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 -0.1573 2.0892 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5035 -136.0215 -147.1827 3.6948 18.2268 12.5807

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