GENERAL INFO

Title: 000298753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.23337822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2926 -0.5538 -1.8885 3.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0634 -128.4351 -130.2889 -15.4972 -24.8189 -6.3034

JOB |

Energies

Energy Value Units
SCF Done: -1064.23336269 Eh
Zero-point correction 0.269696 Eh
Thermal correction to Energy 0.289239 Eh
Thermal correction to Enthalpy 0.290184 Eh
Thermal correction to Gibbs Free Energy 0.218608 Eh
Sum of electronic and zero-point Energies -1063.963667 Eh
Sum of electronic and thermal Energies -1063.944123 Eh
Sum of electronic and thermal Enthalpies -1063.943179 Eh
Sum of electronic and thermal Free Energies -1064.014754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4058 -1.7247 -0.5993 3.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6933 -131.5858 -122.7414 -30.5929 -1.5005 2.3867

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