GENERAL INFO

Title: 000051149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -856.785708724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8774 -2.1165 -1.3847 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4104 -131.6387 -127.7868 14.8303 4.1953 -3.7941

JOB |

Energies

Energy Value Units
SCF Done: -856.785692980 Eh
Zero-point correction 0.509254 Eh
Thermal correction to Energy 0.534011 Eh
Thermal correction to Enthalpy 0.534955 Eh
Thermal correction to Gibbs Free Energy 0.451400 Eh
Sum of electronic and zero-point Energies -856.276439 Eh
Sum of electronic and thermal Energies -856.251682 Eh
Sum of electronic and thermal Enthalpies -856.250738 Eh
Sum of electronic and thermal Free Energies -856.334293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9241 -2.0570 -1.4103 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2528 -130.6994 -127.8769 14.5048 4.5247 -3.6485

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