GENERAL INFO

Title: 000057811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -925.947487593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9557 -2.2953 -1.2068 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9146 -126.9413 -129.2002 -7.9965 3.7165 -0.1599

JOB |

Energies

Energy Value Units
SCF Done: -925.947486360 Eh
Zero-point correction 0.396838 Eh
Thermal correction to Energy 0.421409 Eh
Thermal correction to Enthalpy 0.422353 Eh
Thermal correction to Gibbs Free Energy 0.340524 Eh
Sum of electronic and zero-point Energies -925.550648 Eh
Sum of electronic and thermal Energies -925.526077 Eh
Sum of electronic and thermal Enthalpies -925.525133 Eh
Sum of electronic and thermal Free Energies -925.606962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 -2.3069 -1.2069 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6874 -127.2785 -129.2379 -7.7721 3.7255 -0.1880

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