GENERAL INFO

Title: 000071291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46404
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: -671.793126075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4200 -1.0361 -1.0020 1.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4819 -85.2717 -90.2946 -0.1735 -0.4870 -9.2393

JOB |

Energies

Energy Value Units
SCF Done: -671.793120919 Eh
Zero-point correction 0.266417 Eh
Thermal correction to Energy 0.282562 Eh
Thermal correction to Enthalpy 0.283506 Eh
Thermal correction to Gibbs Free Energy 0.221854 Eh
Sum of electronic and zero-point Energies -671.526704 Eh
Sum of electronic and thermal Energies -671.510559 Eh
Sum of electronic and thermal Enthalpies -671.509615 Eh
Sum of electronic and thermal Free Energies -671.571267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9109 -0.6482 1.0028 1.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6005 -83.8672 -91.4821 -0.0695 3.8616 8.0211

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