GENERAL INFO

Title: 000111116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88647
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: -1156.16684820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0999 1.5335 -1.8275 7.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4142 -143.2730 -157.4303 4.3466 -6.6312 -3.5094

JOB |

Energies

Energy Value Units
SCF Done: -1156.16676308 Eh
Zero-point correction 0.501786 Eh
Thermal correction to Energy 0.530591 Eh
Thermal correction to Enthalpy 0.531535 Eh
Thermal correction to Gibbs Free Energy 0.437830 Eh
Sum of electronic and zero-point Energies -1155.664977 Eh
Sum of electronic and thermal Energies -1155.636173 Eh
Sum of electronic and thermal Enthalpies -1155.635228 Eh
Sum of electronic and thermal Free Energies -1155.728933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8633 2.4422 -1.7427 7.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0291 -144.5356 -157.4529 6.4360 -7.4053 -2.5154

Report data Creative Commons License
This HTML file Creative Commons License