GENERAL INFO

Title: 000129151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 2
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: -674.219545323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0047 0.2749 -0.1324 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4151 -97.1591 -98.4599 -1.5120 2.2187 7.0216

JOB |

Energies

Energy Value Units
SCF Done: -674.219628174 Eh
Zero-point correction 0.312750 Eh
Thermal correction to Energy 0.329878 Eh
Thermal correction to Enthalpy 0.330822 Eh
Thermal correction to Gibbs Free Energy 0.266725 Eh
Sum of electronic and zero-point Energies -673.906878 Eh
Sum of electronic and thermal Energies -673.889750 Eh
Sum of electronic and thermal Enthalpies -673.888806 Eh
Sum of electronic and thermal Free Energies -673.952903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0124 -0.0175 -0.2124 3.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2725 -96.8483 -98.4104 -3.4061 2.2407 6.8889

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