GENERAL INFO

Title: 000165572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 3
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: -929.518756615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 0.5604 0.0857 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2911 -127.6985 -137.6289 1.7093 -8.9053 1.6066

JOB |

Energies

Energy Value Units
SCF Done: -929.518727728 Eh
Zero-point correction 0.463323 Eh
Thermal correction to Energy 0.490003 Eh
Thermal correction to Enthalpy 0.490947 Eh
Thermal correction to Gibbs Free Energy 0.399909 Eh
Sum of electronic and zero-point Energies -929.055404 Eh
Sum of electronic and thermal Energies -929.028725 Eh
Sum of electronic and thermal Enthalpies -929.027781 Eh
Sum of electronic and thermal Free Energies -929.118818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1109 0.5932 -0.1610 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5426 -127.9843 -137.0390 -2.1311 -9.1321 -2.1606

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