GENERAL INFO

Title: 000131944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 8
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: -1302.90355807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5812 0.6532 -1.9951 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4130 -163.2278 -162.6691 13.7898 -3.1320 -6.1033

JOB |

Energies

Energy Value Units
SCF Done: -1302.90353955 Eh
Zero-point correction 0.441262 Eh
Thermal correction to Energy 0.470143 Eh
Thermal correction to Enthalpy 0.471087 Eh
Thermal correction to Gibbs Free Energy 0.378685 Eh
Sum of electronic and zero-point Energies -1302.462277 Eh
Sum of electronic and thermal Energies -1302.433396 Eh
Sum of electronic and thermal Enthalpies -1302.432452 Eh
Sum of electronic and thermal Free Energies -1302.524854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5792 -0.4878 2.0439 3.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3368 -164.2066 -161.7718 -13.4608 3.8050 -6.0302

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