GENERAL INFO

Title: 000044179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 O 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: -1251.89805280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4267 1.9604 0.5631 3.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8018 -162.2781 -157.1628 -10.6943 -2.8082 4.5643

JOB |

Energies

Energy Value Units
SCF Done: -1251.89806257 Eh
Zero-point correction 0.318010 Eh
Thermal correction to Energy 0.342734 Eh
Thermal correction to Enthalpy 0.343678 Eh
Thermal correction to Gibbs Free Energy 0.260794 Eh
Sum of electronic and zero-point Energies -1251.580052 Eh
Sum of electronic and thermal Energies -1251.555329 Eh
Sum of electronic and thermal Enthalpies -1251.554385 Eh
Sum of electronic and thermal Free Energies -1251.637269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5694 1.7685 0.5660 3.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8857 -163.6624 -157.1820 -9.1205 -3.0464 4.3416

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