GENERAL INFO

Title: 000053034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1063.00494143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0840 -1.4486 -0.1915 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3450 -130.6924 -128.9742 -56.9037 -6.7009 -0.7116

JOB |

Energies

Energy Value Units
SCF Done: -1063.00494222 Eh
Zero-point correction 0.244533 Eh
Thermal correction to Energy 0.263780 Eh
Thermal correction to Enthalpy 0.264724 Eh
Thermal correction to Gibbs Free Energy 0.193203 Eh
Sum of electronic and zero-point Energies -1062.760409 Eh
Sum of electronic and thermal Energies -1062.741162 Eh
Sum of electronic and thermal Enthalpies -1062.740218 Eh
Sum of electronic and thermal Free Energies -1062.811740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0904 -1.4514 -0.0431 2.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9226 -131.5244 -128.8355 -57.1211 0.0648 0.0802

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