GENERAL INFO

Title: 000078670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -596.631793667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2808 0.3768 -0.3708 2.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5893 -85.5709 -84.7379 2.1582 -2.6051 -0.6040

JOB |

Energies

Energy Value Units
SCF Done: -596.631774938 Eh
Zero-point correction 0.265159 Eh
Thermal correction to Energy 0.278237 Eh
Thermal correction to Enthalpy 0.279181 Eh
Thermal correction to Gibbs Free Energy 0.226129 Eh
Sum of electronic and zero-point Energies -596.366616 Eh
Sum of electronic and thermal Energies -596.353538 Eh
Sum of electronic and thermal Enthalpies -596.352594 Eh
Sum of electronic and thermal Free Energies -596.405646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2900 -0.4856 0.0172 2.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5493 -84.3151 -85.8280 3.5703 -0.2634 0.1724

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