GENERAL INFO

Title: 000050646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32797
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: -995.194372284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4468 -4.0851 0.5976 4.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3635 -135.9965 -135.2913 -3.3819 -0.9481 0.2904

JOB |

Energies

Energy Value Units
SCF Done: -995.194331153 Eh
Zero-point correction 0.374263 Eh
Thermal correction to Energy 0.396940 Eh
Thermal correction to Enthalpy 0.397884 Eh
Thermal correction to Gibbs Free Energy 0.322723 Eh
Sum of electronic and zero-point Energies -994.820068 Eh
Sum of electronic and thermal Energies -994.797391 Eh
Sum of electronic and thermal Enthalpies -994.796447 Eh
Sum of electronic and thermal Free Energies -994.871609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1681 -3.9025 0.8026 4.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1039 -135.2414 -135.4030 -6.4604 -0.3792 0.5943

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