GENERAL INFO

Title: 000137480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70983
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: -633.772693130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7095 3.6131 0.0236 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3559 -82.9596 -86.0580 4.5043 1.2099 0.0725

JOB |

Energies

Energy Value Units
SCF Done: -633.772694452 Eh
Zero-point correction 0.260002 Eh
Thermal correction to Energy 0.274919 Eh
Thermal correction to Enthalpy 0.275863 Eh
Thermal correction to Gibbs Free Energy 0.217446 Eh
Sum of electronic and zero-point Energies -633.512693 Eh
Sum of electronic and thermal Energies -633.497775 Eh
Sum of electronic and thermal Enthalpies -633.496831 Eh
Sum of electronic and thermal Free Energies -633.555248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6207 3.6289 0.0636 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1114 -83.2913 -86.0528 4.1268 1.3104 -0.0007

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