GENERAL INFO

Title: 000022644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19008
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: -671.754946727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 -2.4197 -2.4851 3.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7503 -79.5257 -94.2853 -4.9728 -3.4121 -0.2022

JOB |

Energies

Energy Value Units
SCF Done: -671.754964390 Eh
Zero-point correction 0.268245 Eh
Thermal correction to Energy 0.283410 Eh
Thermal correction to Enthalpy 0.284354 Eh
Thermal correction to Gibbs Free Energy 0.226511 Eh
Sum of electronic and zero-point Energies -671.486719 Eh
Sum of electronic and thermal Energies -671.471555 Eh
Sum of electronic and thermal Enthalpies -671.470610 Eh
Sum of electronic and thermal Free Energies -671.528453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6999 2.4797 2.4431 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6484 -79.4324 -94.8562 5.1096 3.0554 -0.8535

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