GENERAL INFO

Title: 000048509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 O 1
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: -558.957196931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7075 0.2595 -1.0317 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0080 -68.7480 -71.4908 5.3450 2.4554 -1.0544

JOB |

Energies

Energy Value Units
SCF Done: -558.957189776 Eh
Zero-point correction 0.270788 Eh
Thermal correction to Energy 0.284922 Eh
Thermal correction to Enthalpy 0.285866 Eh
Thermal correction to Gibbs Free Energy 0.230977 Eh
Sum of electronic and zero-point Energies -558.686401 Eh
Sum of electronic and thermal Energies -558.672268 Eh
Sum of electronic and thermal Enthalpies -558.671324 Eh
Sum of electronic and thermal Free Energies -558.726213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3438 -0.9298 -0.8688 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2887 -68.5975 -71.9464 2.5725 -3.5118 -0.2680

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