GENERAL INFO

Title: 000039964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 5
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: -1101.09863048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8483 -2.9609 0.1604 7.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3052 -129.4977 -128.7851 -2.0117 2.8434 1.7568

JOB |

Energies

Energy Value Units
SCF Done: -1101.09861654 Eh
Zero-point correction 0.252422 Eh
Thermal correction to Energy 0.271911 Eh
Thermal correction to Enthalpy 0.272855 Eh
Thermal correction to Gibbs Free Energy 0.201628 Eh
Sum of electronic and zero-point Energies -1100.846195 Eh
Sum of electronic and thermal Energies -1100.826705 Eh
Sum of electronic and thermal Enthalpies -1100.825761 Eh
Sum of electronic and thermal Free Energies -1100.896988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8239 3.0183 -0.1238 7.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5987 -129.3143 -128.5517 1.9939 -2.3778 1.6145

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