GENERAL INFO

Title: 000221179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O
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: -780.424315475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7204 -1.0697 -1.5213 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1947 -125.0004 -123.6718 9.5247 4.3407 -2.5456

JOB |

Energies

Energy Value Units
SCF Done: -780.424138186 Eh
Zero-point correction 0.475145 Eh
Thermal correction to Energy 0.499261 Eh
Thermal correction to Enthalpy 0.500205 Eh
Thermal correction to Gibbs Free Energy 0.422231 Eh
Sum of electronic and zero-point Energies -779.948993 Eh
Sum of electronic and thermal Energies -779.924877 Eh
Sum of electronic and thermal Enthalpies -779.923933 Eh
Sum of electronic and thermal Free Energies -780.001908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8753 1.1381 0.9932 4.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8926 -125.7733 -122.6935 -10.0580 -3.9165 -1.4226

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