GENERAL INFO

Title: 000096142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 4
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: -993.862929022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 3.2811 -3.7488 5.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5849 -128.8959 -125.6765 -4.5736 -3.5193 4.9520

JOB |

Energies

Energy Value Units
SCF Done: -993.862934323 Eh
Zero-point correction 0.353101 Eh
Thermal correction to Energy 0.375477 Eh
Thermal correction to Enthalpy 0.376421 Eh
Thermal correction to Gibbs Free Energy 0.300767 Eh
Sum of electronic and zero-point Energies -993.509834 Eh
Sum of electronic and thermal Energies -993.487457 Eh
Sum of electronic and thermal Enthalpies -993.486513 Eh
Sum of electronic and thermal Free Energies -993.562168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 3.9968 2.9764 5.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8390 -131.2299 -125.1470 2.3393 -3.3750 -4.3088

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