GENERAL INFO

Title: 000042086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1352.85364902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 -3.2731 -1.8147 3.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3646 -180.4896 -147.9585 -3.9268 -7.6238 9.0816

JOB |

Energies

Energy Value Units
SCF Done: -1352.85365923 Eh
Zero-point correction 0.422295 Eh
Thermal correction to Energy 0.451233 Eh
Thermal correction to Enthalpy 0.452177 Eh
Thermal correction to Gibbs Free Energy 0.360564 Eh
Sum of electronic and zero-point Energies -1352.431364 Eh
Sum of electronic and thermal Energies -1352.402426 Eh
Sum of electronic and thermal Enthalpies -1352.401482 Eh
Sum of electronic and thermal Free Energies -1352.493096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9307 -2.9492 -2.2177 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3999 -183.2609 -147.5776 -1.0059 -7.9414 2.9850

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