GENERAL INFO

Title: 000115121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1183.92654227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7082 3.8968 -3.5702 5.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4872 -154.6051 -135.8368 9.7873 -3.5056 -1.1275

JOB |

Energies

Energy Value Units
SCF Done: -1183.92644605 Eh
Zero-point correction 0.340018 Eh
Thermal correction to Energy 0.360852 Eh
Thermal correction to Enthalpy 0.361797 Eh
Thermal correction to Gibbs Free Energy 0.294006 Eh
Sum of electronic and zero-point Energies -1183.586428 Eh
Sum of electronic and thermal Energies -1183.565594 Eh
Sum of electronic and thermal Enthalpies -1183.564649 Eh
Sum of electronic and thermal Free Energies -1183.632440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1548 3.9591 -3.8675 5.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6047 -156.5234 -136.4749 7.5594 -4.1105 0.8348

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