GENERAL INFO

Title: 000079546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 2
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: -695.025600128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7737 1.4912 -0.0441 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8756 -103.2314 -90.1532 5.5135 -0.8041 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -695.025539410 Eh
Zero-point correction 0.306752 Eh
Thermal correction to Energy 0.323543 Eh
Thermal correction to Enthalpy 0.324487 Eh
Thermal correction to Gibbs Free Energy 0.257918 Eh
Sum of electronic and zero-point Energies -694.718788 Eh
Sum of electronic and thermal Energies -694.701997 Eh
Sum of electronic and thermal Enthalpies -694.701053 Eh
Sum of electronic and thermal Free Energies -694.767622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 -1.4860 0.1826 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3814 -102.6978 -90.7694 5.1204 0.0308 2.9169

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