GENERAL INFO

Title: 000122325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -855.597725058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1203 -0.8955 0.7464 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9526 -127.2121 -125.7656 6.8657 -6.4592 2.4456

JOB |

Energies

Energy Value Units
SCF Done: -855.597701642 Eh
Zero-point correction 0.482831 Eh
Thermal correction to Energy 0.508971 Eh
Thermal correction to Enthalpy 0.509915 Eh
Thermal correction to Gibbs Free Energy 0.419713 Eh
Sum of electronic and zero-point Energies -855.114871 Eh
Sum of electronic and thermal Energies -855.088731 Eh
Sum of electronic and thermal Enthalpies -855.087787 Eh
Sum of electronic and thermal Free Energies -855.177988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1488 0.8595 0.7455 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4408 -126.8942 -125.7389 6.6008 6.5268 -2.2733

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