GENERAL INFO

Title: 000221934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.033098646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0914 2.2764 0.0022 2.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8677 -99.2434 -99.0632 6.4024 0.0036 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -695.033099658 Eh
Zero-point correction 0.306104 Eh
Thermal correction to Energy 0.323601 Eh
Thermal correction to Enthalpy 0.324546 Eh
Thermal correction to Gibbs Free Energy 0.260092 Eh
Sum of electronic and zero-point Energies -694.726995 Eh
Sum of electronic and thermal Energies -694.709498 Eh
Sum of electronic and thermal Enthalpies -694.708554 Eh
Sum of electronic and thermal Free Energies -694.773007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0853 -2.2793 0.0003 2.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7524 -99.6090 -99.0633 -6.3415 -0.0003 0.0017

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