GENERAL INFO

Title: 000019668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1152.10199349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5119 -1.2677 -1.7266 4.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7033 -143.7498 -157.7222 -2.2968 -2.5854 -3.9892

JOB |

Energies

Energy Value Units
SCF Done: -1152.10194318 Eh
Zero-point correction 0.486537 Eh
Thermal correction to Energy 0.516262 Eh
Thermal correction to Enthalpy 0.517207 Eh
Thermal correction to Gibbs Free Energy 0.419819 Eh
Sum of electronic and zero-point Energies -1151.615407 Eh
Sum of electronic and thermal Energies -1151.585681 Eh
Sum of electronic and thermal Enthalpies -1151.584737 Eh
Sum of electronic and thermal Free Energies -1151.682124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5146 -1.4660 1.5559 4.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9177 -144.9253 -156.3435 2.7474 -2.6684 5.5529

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