GENERAL INFO

Title: 000264099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
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: -938.538726754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3652 -0.6468 0.6771 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0102 -111.7394 -115.0826 -0.1338 -7.3385 1.4088

JOB |

Energies

Energy Value Units
SCF Done: -938.538736528 Eh
Zero-point correction 0.335936 Eh
Thermal correction to Energy 0.357269 Eh
Thermal correction to Enthalpy 0.358213 Eh
Thermal correction to Gibbs Free Energy 0.284746 Eh
Sum of electronic and zero-point Energies -938.202801 Eh
Sum of electronic and thermal Energies -938.181467 Eh
Sum of electronic and thermal Enthalpies -938.180523 Eh
Sum of electronic and thermal Free Energies -938.253990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3942 -0.6406 0.6664 1.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4863 -111.6664 -115.6598 -0.2099 -7.0631 1.4535

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