GENERAL INFO

Title: 000026150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -979.040057039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6489 2.2816 1.9939 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6142 -120.2717 -134.5591 -9.2730 8.8932 8.2596

JOB |

Energies

Energy Value Units
SCF Done: -979.040048267 Eh
Zero-point correction 0.388346 Eh
Thermal correction to Energy 0.410886 Eh
Thermal correction to Enthalpy 0.411830 Eh
Thermal correction to Gibbs Free Energy 0.333262 Eh
Sum of electronic and zero-point Energies -978.651702 Eh
Sum of electronic and thermal Energies -978.629162 Eh
Sum of electronic and thermal Enthalpies -978.628218 Eh
Sum of electronic and thermal Free Energies -978.706787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5082 -2.5861 -1.8711 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3505 -118.7124 -135.9396 7.8006 -10.1643 6.6658

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