GENERAL INFO

Title: 000283815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.765706417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5261 3.3395 0.2126 3.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1621 -92.7971 -95.6681 -3.5394 -1.1815 0.6346

JOB |

Energies

Energy Value Units
SCF Done: -672.765681688 Eh
Zero-point correction 0.275100 Eh
Thermal correction to Energy 0.290256 Eh
Thermal correction to Enthalpy 0.291200 Eh
Thermal correction to Gibbs Free Energy 0.233202 Eh
Sum of electronic and zero-point Energies -672.490582 Eh
Sum of electronic and thermal Energies -672.475426 Eh
Sum of electronic and thermal Enthalpies -672.474481 Eh
Sum of electronic and thermal Free Energies -672.532480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 3.2907 0.5645 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4495 -93.0815 -95.4985 -3.8820 -1.6291 0.9132

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