GENERAL INFO

Title: 000054163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 O 6
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: -1387.27217730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5283 1.5665 2.6414 6.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0611 -159.2586 -158.8894 -5.8069 12.3644 -4.1152

JOB |

Energies

Energy Value Units
SCF Done: -1387.27219210 Eh
Zero-point correction 0.358935 Eh
Thermal correction to Energy 0.386857 Eh
Thermal correction to Enthalpy 0.387801 Eh
Thermal correction to Gibbs Free Energy 0.298025 Eh
Sum of electronic and zero-point Energies -1386.913257 Eh
Sum of electronic and thermal Energies -1386.885335 Eh
Sum of electronic and thermal Enthalpies -1386.884391 Eh
Sum of electronic and thermal Free Energies -1386.974167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5763 -1.3343 2.6679 6.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7603 -158.2422 -158.6959 -6.9313 -10.4766 4.0208

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