GENERAL INFO

Title: 000210425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122252
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: -674.223228500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7971 2.3172 1.0403 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0979 -93.6904 -100.6744 -0.6810 5.8134 9.0250

JOB |

Energies

Energy Value Units
SCF Done: -674.223115564 Eh
Zero-point correction 0.311303 Eh
Thermal correction to Energy 0.327857 Eh
Thermal correction to Enthalpy 0.328801 Eh
Thermal correction to Gibbs Free Energy 0.265553 Eh
Sum of electronic and zero-point Energies -673.911813 Eh
Sum of electronic and thermal Energies -673.895259 Eh
Sum of electronic and thermal Enthalpies -673.894315 Eh
Sum of electronic and thermal Free Energies -673.957563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7500 2.5196 0.5183 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2712 -90.0460 -104.5478 1.1718 5.8109 6.4313

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