GENERAL INFO

Title: 000047627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31328
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: -1139.69208111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0497 -3.1505 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8403 -139.8920 -160.3116 38.3921 -0.5857 -0.3427

JOB |

Energies

Energy Value Units
SCF Done: -1139.69208306 Eh
Zero-point correction 0.319081 Eh
Thermal correction to Energy 0.340995 Eh
Thermal correction to Enthalpy 0.341939 Eh
Thermal correction to Gibbs Free Energy 0.266692 Eh
Sum of electronic and zero-point Energies -1139.373002 Eh
Sum of electronic and thermal Energies -1139.351088 Eh
Sum of electronic and thermal Enthalpies -1139.350144 Eh
Sum of electronic and thermal Free Energies -1139.425391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0034 3.1509 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6642 -140.0622 -160.1309 -38.2421 0.0450 0.0068

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