GENERAL INFO

Title: 000072811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -948.728951892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0866 1.0298 -2.2833 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1612 -110.8955 -117.3242 -6.2201 -6.0361 5.3048

JOB |

Energies

Energy Value Units
SCF Done: -948.728944845 Eh
Zero-point correction 0.216814 Eh
Thermal correction to Energy 0.233041 Eh
Thermal correction to Enthalpy 0.233985 Eh
Thermal correction to Gibbs Free Energy 0.172790 Eh
Sum of electronic and zero-point Energies -948.512131 Eh
Sum of electronic and thermal Energies -948.495904 Eh
Sum of electronic and thermal Enthalpies -948.494960 Eh
Sum of electronic and thermal Free Energies -948.556155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0478 -0.8046 2.4536 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7043 -111.5915 -117.8419 6.1423 5.9583 4.7159

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