GENERAL INFO

Title: 000019837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15269
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: -671.807553418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1077 0.5871 -2.0576 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4596 -83.7205 -96.9766 -2.7034 5.7370 -1.6629

JOB |

Energies

Energy Value Units
SCF Done: -671.807545915 Eh
Zero-point correction 0.266015 Eh
Thermal correction to Energy 0.281687 Eh
Thermal correction to Enthalpy 0.282631 Eh
Thermal correction to Gibbs Free Energy 0.222144 Eh
Sum of electronic and zero-point Energies -671.541531 Eh
Sum of electronic and thermal Energies -671.525859 Eh
Sum of electronic and thermal Enthalpies -671.524915 Eh
Sum of electronic and thermal Free Energies -671.585402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0935 -0.6479 2.0470 2.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7312 -83.6897 -96.9475 2.9209 -5.5891 -1.2871

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