GENERAL INFO

Title: 000203274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1071.26783416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7643 -1.0692 -1.4914 7.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2295 -133.5245 -149.9608 6.6025 13.4533 5.0113

JOB |

Energies

Energy Value Units
SCF Done: -1071.26782586 Eh
Zero-point correction 0.390116 Eh
Thermal correction to Energy 0.412258 Eh
Thermal correction to Enthalpy 0.413202 Eh
Thermal correction to Gibbs Free Energy 0.336868 Eh
Sum of electronic and zero-point Energies -1070.877710 Eh
Sum of electronic and thermal Energies -1070.855568 Eh
Sum of electronic and thermal Enthalpies -1070.854624 Eh
Sum of electronic and thermal Free Energies -1070.930958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 -1.1185 -1.9515 7.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3751 -149.4389 -132.3969 -11.5662 -11.3605 -2.6121

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