GENERAL INFO

Title: 000071661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46287
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: -671.819858049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5545 -3.5535 -0.0998 6.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6418 -89.8247 -93.4748 -15.3818 0.5898 0.7139

JOB |

Energies

Energy Value Units
SCF Done: -671.819880539 Eh
Zero-point correction 0.268912 Eh
Thermal correction to Energy 0.284536 Eh
Thermal correction to Enthalpy 0.285480 Eh
Thermal correction to Gibbs Free Energy 0.224442 Eh
Sum of electronic and zero-point Energies -671.550969 Eh
Sum of electronic and thermal Energies -671.535345 Eh
Sum of electronic and thermal Enthalpies -671.534401 Eh
Sum of electronic and thermal Free Energies -671.595438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8471 -3.0495 0.0114 6.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5131 -86.5914 -93.5120 -14.5001 0.0097 0.0312

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