GENERAL INFO

Title: 000187693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 7
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: -1409.66985574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1718 -1.5082 -1.1799 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8303 -151.8587 -174.0502 41.9510 -0.0617 9.0363

JOB |

Energies

Energy Value Units
SCF Done: -1409.66985464 Eh
Zero-point correction 0.395647 Eh
Thermal correction to Energy 0.423699 Eh
Thermal correction to Enthalpy 0.424643 Eh
Thermal correction to Gibbs Free Energy 0.332790 Eh
Sum of electronic and zero-point Energies -1409.274208 Eh
Sum of electronic and thermal Energies -1409.246156 Eh
Sum of electronic and thermal Enthalpies -1409.245212 Eh
Sum of electronic and thermal Free Energies -1409.337064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1653 1.4357 -1.2781 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5309 -152.6503 -172.7291 41.9277 -3.2235 -10.2946

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