GENERAL INFO

Title: 000040346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25688
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: -671.774502910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1858 -0.1388 -0.7801 0.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5152 -84.7396 -88.9317 2.0142 3.5286 1.0939

JOB |

Energies

Energy Value Units
SCF Done: -671.774496569 Eh
Zero-point correction 0.267406 Eh
Thermal correction to Energy 0.282632 Eh
Thermal correction to Enthalpy 0.283577 Eh
Thermal correction to Gibbs Free Energy 0.223893 Eh
Sum of electronic and zero-point Energies -671.507091 Eh
Sum of electronic and thermal Energies -671.491864 Eh
Sum of electronic and thermal Enthalpies -671.490920 Eh
Sum of electronic and thermal Free Energies -671.550603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 0.1455 0.7803 0.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6647 -84.6765 -88.9355 -1.9666 -3.3854 1.1234

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