GENERAL INFO

Title: 000226713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.695117764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5587 -1.8074 0.0368 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9599 -112.1272 -117.7949 -8.2997 -0.0138 -1.3190

JOB |

Energies

Energy Value Units
SCF Done: -775.695110019 Eh
Zero-point correction 0.391404 Eh
Thermal correction to Energy 0.411929 Eh
Thermal correction to Enthalpy 0.412873 Eh
Thermal correction to Gibbs Free Energy 0.343279 Eh
Sum of electronic and zero-point Energies -775.303706 Eh
Sum of electronic and thermal Energies -775.283181 Eh
Sum of electronic and thermal Enthalpies -775.282237 Eh
Sum of electronic and thermal Free Energies -775.351831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4779 1.9558 -0.0931 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1674 -112.2322 -117.9540 -8.3995 0.2505 0.3190

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