GENERAL INFO

Title: 000062876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.187975192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9334 -0.4327 2.0808 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5236 -89.3853 -97.6080 4.9806 -1.9420 -3.2502

JOB |

Energies

Energy Value Units
SCF Done: -696.187955079 Eh
Zero-point correction 0.328702 Eh
Thermal correction to Energy 0.346798 Eh
Thermal correction to Enthalpy 0.347742 Eh
Thermal correction to Gibbs Free Energy 0.278211 Eh
Sum of electronic and zero-point Energies -695.859253 Eh
Sum of electronic and thermal Energies -695.841157 Eh
Sum of electronic and thermal Enthalpies -695.840213 Eh
Sum of electronic and thermal Free Energies -695.909744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9305 0.3560 -2.0965 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9317 -89.8120 -97.2849 -5.0926 2.6499 -3.3153

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