GENERAL INFO

Title: 000175017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107231
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: -1063.14890823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7163 -4.7511 -0.0337 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6038 -133.8354 -131.3139 10.0284 -0.2032 0.0973

JOB |

Energies

Energy Value Units
SCF Done: -1063.14889746 Eh
Zero-point correction 0.246316 Eh
Thermal correction to Energy 0.264125 Eh
Thermal correction to Enthalpy 0.265069 Eh
Thermal correction to Gibbs Free Energy 0.201374 Eh
Sum of electronic and zero-point Energies -1062.902582 Eh
Sum of electronic and thermal Energies -1062.884772 Eh
Sum of electronic and thermal Enthalpies -1062.883828 Eh
Sum of electronic and thermal Free Energies -1062.947523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1150 -4.6735 0.0344 4.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9388 -131.9442 -131.3140 -15.9329 -0.1979 -0.0802

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