GENERAL INFO

Title: 000273554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170486
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: -695.014067195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1356 0.8549 4.8908 5.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4301 -101.6242 -105.2016 7.9614 -3.2482 1.7998

JOB |

Energies

Energy Value Units
SCF Done: -695.014068993 Eh
Zero-point correction 0.309862 Eh
Thermal correction to Energy 0.324647 Eh
Thermal correction to Enthalpy 0.325592 Eh
Thermal correction to Gibbs Free Energy 0.269581 Eh
Sum of electronic and zero-point Energies -694.704207 Eh
Sum of electronic and thermal Energies -694.689422 Eh
Sum of electronic and thermal Enthalpies -694.688477 Eh
Sum of electronic and thermal Free Energies -694.744488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1602 -1.0222 -4.8531 5.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8424 -102.9142 -105.7588 -6.7458 3.3457 2.0112

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