GENERAL INFO

Title: 000269246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O4
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: -996.319116838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 3.9719 0.4461 3.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4638 -120.9955 -128.3786 -0.1833 0.2594 0.9242

JOB |

Energies

Energy Value Units
SCF Done: -996.319097096 Eh
Zero-point correction 0.396522 Eh
Thermal correction to Energy 0.419673 Eh
Thermal correction to Enthalpy 0.420617 Eh
Thermal correction to Gibbs Free Energy 0.344378 Eh
Sum of electronic and zero-point Energies -995.922575 Eh
Sum of electronic and thermal Energies -995.899424 Eh
Sum of electronic and thermal Enthalpies -995.898480 Eh
Sum of electronic and thermal Free Energies -995.974719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0381 3.9742 -0.4294 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4920 -120.3147 -128.3576 0.3306 0.7868 -0.9453

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