GENERAL INFO

Title: 000094120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 1
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: -780.419439413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6525 1.8064 1.7978 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8634 -118.2240 -120.6225 -14.3850 -17.2892 -1.2099

JOB |

Energies

Energy Value Units
SCF Done: -780.419450145 Eh
Zero-point correction 0.477570 Eh
Thermal correction to Energy 0.502731 Eh
Thermal correction to Enthalpy 0.503676 Eh
Thermal correction to Gibbs Free Energy 0.416764 Eh
Sum of electronic and zero-point Energies -779.941880 Eh
Sum of electronic and thermal Energies -779.916719 Eh
Sum of electronic and thermal Enthalpies -779.915774 Eh
Sum of electronic and thermal Free Energies -780.002686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6584 1.7613 1.8366 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9676 -118.2776 -120.5808 -14.0008 -17.5496 -1.1650

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