GENERAL INFO

Title: 000108434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85993
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: -633.707106815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5695 -2.6822 0.1658 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0382 -84.6424 -81.9422 11.7188 -6.0348 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -633.707050624 Eh
Zero-point correction 0.262683 Eh
Thermal correction to Energy 0.277075 Eh
Thermal correction to Enthalpy 0.278020 Eh
Thermal correction to Gibbs Free Energy 0.220918 Eh
Sum of electronic and zero-point Energies -633.444368 Eh
Sum of electronic and thermal Energies -633.429975 Eh
Sum of electronic and thermal Enthalpies -633.429031 Eh
Sum of electronic and thermal Free Energies -633.486132 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1859 2.8025 -1.0918 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2052 -86.3028 -83.6384 -9.1236 9.1893 2.4997

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