GENERAL INFO

Title: 000087532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -781.653788786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2264 2.8311 0.5761 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1524 -127.9848 -119.9982 23.9451 4.9712 -0.9762

JOB |

Energies

Energy Value Units
SCF Done: -781.653626687 Eh
Zero-point correction 0.500150 Eh
Thermal correction to Energy 0.525627 Eh
Thermal correction to Enthalpy 0.526571 Eh
Thermal correction to Gibbs Free Energy 0.437153 Eh
Sum of electronic and zero-point Energies -781.153477 Eh
Sum of electronic and thermal Energies -781.128000 Eh
Sum of electronic and thermal Enthalpies -781.127056 Eh
Sum of electronic and thermal Free Energies -781.216474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2271 -2.8679 0.3490 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2111 -128.1367 -119.8666 24.5607 -3.0682 0.2265

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