GENERAL INFO

Title: 000026612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.953131767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 1.9171 1.2477 2.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9034 -85.7880 -81.5013 -4.8453 -2.5398 -1.3572

JOB |

Energies

Energy Value Units
SCF Done: -617.953099364 Eh
Zero-point correction 0.287193 Eh
Thermal correction to Energy 0.303551 Eh
Thermal correction to Enthalpy 0.304495 Eh
Thermal correction to Gibbs Free Energy 0.240403 Eh
Sum of electronic and zero-point Energies -617.665906 Eh
Sum of electronic and thermal Energies -617.649549 Eh
Sum of electronic and thermal Enthalpies -617.648604 Eh
Sum of electronic and thermal Free Energies -617.712696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3010 -2.0990 -0.9214 2.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7156 -86.0733 -81.1335 5.4262 1.8557 -0.5290

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