GENERAL INFO

Title: 000123613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 6
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: -1384.96204615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9150 -3.5371 2.5419 4.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2291 -171.1342 -166.7127 18.6676 18.6940 -1.2716

JOB |

Energies

Energy Value Units
SCF Done: -1384.96204488 Eh
Zero-point correction 0.319158 Eh
Thermal correction to Energy 0.342073 Eh
Thermal correction to Enthalpy 0.343018 Eh
Thermal correction to Gibbs Free Energy 0.267258 Eh
Sum of electronic and zero-point Energies -1384.642886 Eh
Sum of electronic and thermal Energies -1384.619971 Eh
Sum of electronic and thermal Enthalpies -1384.619027 Eh
Sum of electronic and thermal Free Energies -1384.694787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7665 -3.5420 2.6402 4.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9072 -170.2082 -167.1475 18.2054 18.5320 -0.5635

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