GENERAL INFO

Title: 000219211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O5
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: -1063.19570444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.4888 0.0007 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8058 -111.0741 -131.5115 0.0021 -0.2238 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1063.19570449 Eh
Zero-point correction 0.249740 Eh
Thermal correction to Energy 0.268215 Eh
Thermal correction to Enthalpy 0.269159 Eh
Thermal correction to Gibbs Free Energy 0.201546 Eh
Sum of electronic and zero-point Energies -1062.945965 Eh
Sum of electronic and thermal Energies -1062.927490 Eh
Sum of electronic and thermal Enthalpies -1062.926546 Eh
Sum of electronic and thermal Free Energies -1062.994158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4888 0.0008 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8042 -111.2592 -131.5131 0.0000 -0.0102 -0.0001

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