GENERAL INFO

Title: 000183527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 4 O 1
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: -1063.41488086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2169 4.0345 -0.1939 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7994 -125.8753 -151.4699 1.3023 -9.7502 0.1300

JOB |

Energies

Energy Value Units
SCF Done: -1063.41487304 Eh
Zero-point correction 0.297030 Eh
Thermal correction to Energy 0.315811 Eh
Thermal correction to Enthalpy 0.316755 Eh
Thermal correction to Gibbs Free Energy 0.248152 Eh
Sum of electronic and zero-point Energies -1063.117843 Eh
Sum of electronic and thermal Energies -1063.099062 Eh
Sum of electronic and thermal Enthalpies -1063.098118 Eh
Sum of electronic and thermal Free Energies -1063.166721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2478 -4.0141 -0.0505 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8650 -126.2745 -151.4198 -2.3924 9.3647 1.5868

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