GENERAL INFO

Title: 000135814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70122
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: -995.149539901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1370 1.5129 4.2812 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5548 -110.0012 -125.0699 -4.4209 2.9530 -3.8348

JOB |

Energies

Energy Value Units
SCF Done: -995.149501790 Eh
Zero-point correction 0.376598 Eh
Thermal correction to Energy 0.398977 Eh
Thermal correction to Enthalpy 0.399922 Eh
Thermal correction to Gibbs Free Energy 0.323834 Eh
Sum of electronic and zero-point Energies -994.772904 Eh
Sum of electronic and thermal Energies -994.750524 Eh
Sum of electronic and thermal Enthalpies -994.749580 Eh
Sum of electronic and thermal Free Energies -994.825667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2262 -1.6879 4.2112 4.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8280 -110.1175 -125.3494 -2.1378 -3.1442 4.8127

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