GENERAL INFO

Title: 000054979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -995.125676913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2211 2.1118 1.3657 2.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7864 -133.6084 -120.4610 10.6531 -10.6743 0.1752

JOB |

Energies

Energy Value Units
SCF Done: -995.125610773 Eh
Zero-point correction 0.375624 Eh
Thermal correction to Energy 0.398295 Eh
Thermal correction to Enthalpy 0.399239 Eh
Thermal correction to Gibbs Free Energy 0.320566 Eh
Sum of electronic and zero-point Energies -994.749986 Eh
Sum of electronic and thermal Energies -994.727316 Eh
Sum of electronic and thermal Enthalpies -994.726371 Eh
Sum of electronic and thermal Free Energies -994.805045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 1.8358 1.7750 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2089 -134.8559 -121.2993 11.0619 -8.0011 -2.2449

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