GENERAL INFO

Title: 000008561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1001.13279244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4390 -0.0008 0.0076 0.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5138 -138.1603 -134.4462 0.0247 0.0097 -10.0323

JOB |

Energies

Energy Value Units
SCF Done: -1001.13275298 Eh
Zero-point correction 0.403974 Eh
Thermal correction to Energy 0.428558 Eh
Thermal correction to Enthalpy 0.429503 Eh
Thermal correction to Gibbs Free Energy 0.346026 Eh
Sum of electronic and zero-point Energies -1000.728779 Eh
Sum of electronic and thermal Energies -1000.704195 Eh
Sum of electronic and thermal Enthalpies -1000.703250 Eh
Sum of electronic and thermal Free Energies -1000.786727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4401 0.0003 -0.0070 0.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6548 -139.9694 -132.6357 -0.0106 0.0328 9.5204

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