GENERAL INFO

Title: 000083138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 6
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: -1156.07197772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5446 -0.8592 2.2961 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5232 -136.8023 -145.7365 -8.9890 -3.0626 0.2059

JOB |

Energies

Energy Value Units
SCF Done: -1156.07199608 Eh
Zero-point correction 0.492083 Eh
Thermal correction to Energy 0.523267 Eh
Thermal correction to Enthalpy 0.524212 Eh
Thermal correction to Gibbs Free Energy 0.429875 Eh
Sum of electronic and zero-point Energies -1155.579913 Eh
Sum of electronic and thermal Energies -1155.548729 Eh
Sum of electronic and thermal Enthalpies -1155.547785 Eh
Sum of electronic and thermal Free Energies -1155.642122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 -0.0218 1.3195 5.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1040 -133.9919 -147.3099 -6.4171 -3.4745 -0.5216

Report data Creative Commons License
This HTML file Creative Commons License