GENERAL INFO

Title: 000121497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92482
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: -993.775762234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9184 2.5272 0.0151 7.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4100 -132.0663 -118.2840 11.3778 0.6698 -2.0311

JOB |

Energies

Energy Value Units
SCF Done: -993.775718061 Eh
Zero-point correction 0.352449 Eh
Thermal correction to Energy 0.374281 Eh
Thermal correction to Enthalpy 0.375225 Eh
Thermal correction to Gibbs Free Energy 0.298348 Eh
Sum of electronic and zero-point Energies -993.423270 Eh
Sum of electronic and thermal Energies -993.401437 Eh
Sum of electronic and thermal Enthalpies -993.400493 Eh
Sum of electronic and thermal Free Energies -993.477370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1413 1.6832 -0.6441 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6020 -135.2692 -118.6528 -15.7888 -4.0652 0.9720

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