GENERAL INFO

Title: 000098128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 3
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: -929.572102131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8202 -1.0269 1.4843 6.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7225 -141.9076 -128.2156 -5.2909 12.9298 -0.2496

JOB |

Energies

Energy Value Units
SCF Done: -929.572111031 Eh
Zero-point correction 0.466380 Eh
Thermal correction to Energy 0.491056 Eh
Thermal correction to Enthalpy 0.492000 Eh
Thermal correction to Gibbs Free Energy 0.407690 Eh
Sum of electronic and zero-point Energies -929.105732 Eh
Sum of electronic and thermal Energies -929.081055 Eh
Sum of electronic and thermal Enthalpies -929.080111 Eh
Sum of electronic and thermal Free Energies -929.164421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8236 0.9749 1.5060 6.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0101 -141.9430 -128.0956 -5.2083 -13.2025 -0.3376

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