GENERAL INFO

Title: 000002883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.704627047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9583 2.0580 -0.2371 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6775 -86.0804 -85.1288 -7.1906 -2.3360 2.1686

JOB |

Energies

Energy Value Units
SCF Done: -634.704683913 Eh
Zero-point correction 0.267125 Eh
Thermal correction to Energy 0.283201 Eh
Thermal correction to Enthalpy 0.284145 Eh
Thermal correction to Gibbs Free Energy 0.222958 Eh
Sum of electronic and zero-point Energies -634.437559 Eh
Sum of electronic and thermal Energies -634.421483 Eh
Sum of electronic and thermal Enthalpies -634.420539 Eh
Sum of electronic and thermal Free Energies -634.481726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6573 -2.4443 0.0807 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8619 -87.9242 -85.6500 7.6594 2.7971 1.2011

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