GENERAL INFO

Title: 000291115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O6
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: -1141.65922330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7642 -2.8711 -0.3161 7.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4894 -144.6278 -135.1712 -18.0182 -2.4354 0.9127

JOB |

Energies

Energy Value Units
SCF Done: -1141.65917782 Eh
Zero-point correction 0.318569 Eh
Thermal correction to Energy 0.339087 Eh
Thermal correction to Enthalpy 0.340031 Eh
Thermal correction to Gibbs Free Energy 0.267764 Eh
Sum of electronic and zero-point Energies -1141.340608 Eh
Sum of electronic and thermal Energies -1141.320091 Eh
Sum of electronic and thermal Enthalpies -1141.319147 Eh
Sum of electronic and thermal Free Energies -1141.391414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7330 -2.9220 0.4747 7.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4137 -144.8941 -135.0760 17.9652 -3.4305 -0.3923

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