GENERAL INFO

Title: 000008839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -930.736861557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4969 -0.6292 0.7901 1.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8145 -123.4672 -133.9273 -1.9075 6.7435 2.5934

JOB |

Energies

Energy Value Units
SCF Done: -930.736731134 Eh
Zero-point correction 0.487244 Eh
Thermal correction to Energy 0.514071 Eh
Thermal correction to Enthalpy 0.515015 Eh
Thermal correction to Gibbs Free Energy 0.426007 Eh
Sum of electronic and zero-point Energies -930.249487 Eh
Sum of electronic and thermal Energies -930.222660 Eh
Sum of electronic and thermal Enthalpies -930.221716 Eh
Sum of electronic and thermal Free Energies -930.310724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4166 -0.7330 -0.8472 1.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9724 -123.5828 -134.5161 1.8738 6.4607 -2.8395

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