GENERAL INFO

Title: 000167004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3 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: -1196.64692161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.2035 1.0243 1.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0354 -159.5243 -159.2016 0.5411 0.7549 8.2904

JOB |

Energies

Energy Value Units
SCF Done: -1196.64688761 Eh
Zero-point correction 0.304158 Eh
Thermal correction to Energy 0.325826 Eh
Thermal correction to Enthalpy 0.326770 Eh
Thermal correction to Gibbs Free Energy 0.247995 Eh
Sum of electronic and zero-point Energies -1196.342729 Eh
Sum of electronic and thermal Energies -1196.321061 Eh
Sum of electronic and thermal Enthalpies -1196.320117 Eh
Sum of electronic and thermal Free Energies -1196.398893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 0.6974 0.7771 1.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0376 -167.2054 -151.5020 -0.2925 -1.0325 2.4993

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