GENERAL INFO

Title: 000017516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -671.823910384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5628 -2.3339 -0.3018 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5438 -85.4636 -93.2657 -10.7050 -2.0674 1.4367

JOB |

Energies

Energy Value Units
SCF Done: -671.823937152 Eh
Zero-point correction 0.266088 Eh
Thermal correction to Energy 0.282999 Eh
Thermal correction to Enthalpy 0.283943 Eh
Thermal correction to Gibbs Free Energy 0.218325 Eh
Sum of electronic and zero-point Energies -671.557850 Eh
Sum of electronic and thermal Energies -671.540938 Eh
Sum of electronic and thermal Enthalpies -671.539994 Eh
Sum of electronic and thermal Free Energies -671.605612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2646 -2.4045 0.0555 2.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4716 -82.4906 -93.5324 -12.0592 0.1105 0.1082

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