GENERAL INFO

Title: 000251254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34O2
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: -855.620072127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 1.0675 1.1628 1.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8923 -128.1342 -127.8917 1.1456 3.2953 -3.7485

JOB |

Energies

Energy Value Units
SCF Done: -855.620014246 Eh
Zero-point correction 0.487034 Eh
Thermal correction to Energy 0.510264 Eh
Thermal correction to Enthalpy 0.511208 Eh
Thermal correction to Gibbs Free Energy 0.431501 Eh
Sum of electronic and zero-point Energies -855.132981 Eh
Sum of electronic and thermal Energies -855.109751 Eh
Sum of electronic and thermal Enthalpies -855.108806 Eh
Sum of electronic and thermal Free Energies -855.188513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 -1.4495 0.6106 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9032 -130.3701 -125.7668 -3.1913 -0.1700 3.0299

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