GENERAL INFO

Title: 000053820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 5
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: -1070.13199590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 0.3585 -4.1972 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6669 -131.7525 -132.0115 16.0696 -16.7388 1.5742

JOB |

Energies

Energy Value Units
SCF Done: -1070.13197455 Eh
Zero-point correction 0.377354 Eh
Thermal correction to Energy 0.402314 Eh
Thermal correction to Enthalpy 0.403258 Eh
Thermal correction to Gibbs Free Energy 0.319015 Eh
Sum of electronic and zero-point Energies -1069.754620 Eh
Sum of electronic and thermal Energies -1069.729661 Eh
Sum of electronic and thermal Enthalpies -1069.728717 Eh
Sum of electronic and thermal Free Energies -1069.812959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3974 -4.0500 1.0741 4.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3273 -130.0795 -134.7436 13.8728 -18.4949 2.7621

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