GENERAL INFO

Title: 000094085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 4
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: -1005.84502631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 0.9022 -0.1557 0.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9192 -142.8928 -131.7580 1.0033 -11.5520 -0.1522

JOB |

Energies

Energy Value Units
SCF Done: -1005.84501551 Eh
Zero-point correction 0.488789 Eh
Thermal correction to Energy 0.516310 Eh
Thermal correction to Enthalpy 0.517254 Eh
Thermal correction to Gibbs Free Energy 0.425741 Eh
Sum of electronic and zero-point Energies -1005.356227 Eh
Sum of electronic and thermal Energies -1005.328706 Eh
Sum of electronic and thermal Enthalpies -1005.327762 Eh
Sum of electronic and thermal Free Energies -1005.419275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 0.7056 -0.5847 0.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3907 -136.5789 -138.3443 -9.3646 -7.0666 6.1466

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