GENERAL INFO

Title: 000178742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -673.328803496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2330 -0.0068 -0.8288 6.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8436 -73.4645 -84.2604 -0.3796 0.5004 2.6519

JOB |

Energies

Energy Value Units
SCF Done: -673.328800397 Eh
Zero-point correction 0.302820 Eh
Thermal correction to Energy 0.319662 Eh
Thermal correction to Enthalpy 0.320606 Eh
Thermal correction to Gibbs Free Energy 0.259043 Eh
Sum of electronic and zero-point Energies -673.025980 Eh
Sum of electronic and thermal Energies -673.009139 Eh
Sum of electronic and thermal Enthalpies -673.008194 Eh
Sum of electronic and thermal Free Energies -673.069757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9458 0.0747 0.7151 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6482 -73.1428 -84.5405 1.5023 0.0800 2.0794

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