GENERAL INFO

Title: 000255828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.162179923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8501 -0.6540 1.0220 1.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0186 -98.1902 -99.3351 3.4020 -3.0436 2.6152

JOB |

Energies

Energy Value Units
SCF Done: -696.162098176 Eh
Zero-point correction 0.329433 Eh
Thermal correction to Energy 0.346156 Eh
Thermal correction to Enthalpy 0.347100 Eh
Thermal correction to Gibbs Free Energy 0.286100 Eh
Sum of electronic and zero-point Energies -695.832665 Eh
Sum of electronic and thermal Energies -695.815942 Eh
Sum of electronic and thermal Enthalpies -695.814998 Eh
Sum of electronic and thermal Free Energies -695.875998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7880 -1.1324 -0.5403 1.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5954 -100.1028 -97.8909 2.6509 2.9976 -2.8113

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