GENERAL INFO

Title: 000208085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.704115681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 -2.7599 -1.8165 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7696 -86.3063 -85.4758 -7.6085 1.8033 -5.0858

JOB |

Energies

Energy Value Units
SCF Done: -633.704153203 Eh
Zero-point correction 0.259693 Eh
Thermal correction to Energy 0.275400 Eh
Thermal correction to Enthalpy 0.276344 Eh
Thermal correction to Gibbs Free Energy 0.215686 Eh
Sum of electronic and zero-point Energies -633.444460 Eh
Sum of electronic and thermal Energies -633.428753 Eh
Sum of electronic and thermal Enthalpies -633.427809 Eh
Sum of electronic and thermal Free Energies -633.488467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 -2.6534 -1.9129 3.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4017 -88.0280 -85.3627 -7.4118 -2.7934 -1.4263

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