GENERAL INFO

Title: 000217410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.121217187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 0.1388 0.5337 1.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8615 -96.4996 -96.9017 6.7879 6.1177 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -675.121196585 Eh
Zero-point correction 0.319958 Eh
Thermal correction to Energy 0.336179 Eh
Thermal correction to Enthalpy 0.337123 Eh
Thermal correction to Gibbs Free Energy 0.277229 Eh
Sum of electronic and zero-point Energies -674.801239 Eh
Sum of electronic and thermal Energies -674.785018 Eh
Sum of electronic and thermal Enthalpies -674.784074 Eh
Sum of electronic and thermal Free Energies -674.843968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7707 0.1281 0.5024 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1686 -98.3709 -97.1252 5.8650 -6.2550 0.2895

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