GENERAL INFO

Title: 000226711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154237
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: -775.683403119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 -4.1695 0.1836 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5461 -128.2869 -118.3330 -10.7174 0.3387 0.5037

JOB |

Energies

Energy Value Units
SCF Done: -775.683429867 Eh
Zero-point correction 0.391461 Eh
Thermal correction to Energy 0.411952 Eh
Thermal correction to Enthalpy 0.412896 Eh
Thermal correction to Gibbs Free Energy 0.343911 Eh
Sum of electronic and zero-point Energies -775.291969 Eh
Sum of electronic and thermal Energies -775.271478 Eh
Sum of electronic and thermal Enthalpies -775.270534 Eh
Sum of electronic and thermal Free Energies -775.339519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3296 -4.2989 0.0078 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9914 -130.3101 -118.3096 -9.2233 0.0900 -0.1314

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