GENERAL INFO

Title: 000227377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143255
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: -695.040543437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0718 1.1661 0.5847 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8032 -95.9022 -94.8021 -3.2948 -5.7389 -3.2036

JOB |

Energies

Energy Value Units
SCF Done: -695.040543029 Eh
Zero-point correction 0.304501 Eh
Thermal correction to Energy 0.321640 Eh
Thermal correction to Enthalpy 0.322584 Eh
Thermal correction to Gibbs Free Energy 0.259358 Eh
Sum of electronic and zero-point Energies -694.736042 Eh
Sum of electronic and thermal Energies -694.718903 Eh
Sum of electronic and thermal Enthalpies -694.717959 Eh
Sum of electronic and thermal Free Energies -694.781185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0525 0.9658 0.8999 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9089 -94.3699 -97.1680 -1.9346 -5.9800 -2.9986

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