GENERAL INFO

Title: 000297701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.930195357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 -1.2030 -2.1423 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6473 -81.6581 -80.4544 3.3189 4.3286 -2.1096

JOB |

Energies

Energy Value Units
SCF Done: -617.930180494 Eh
Zero-point correction 0.284976 Eh
Thermal correction to Energy 0.301550 Eh
Thermal correction to Enthalpy 0.302494 Eh
Thermal correction to Gibbs Free Energy 0.242003 Eh
Sum of electronic and zero-point Energies -617.645205 Eh
Sum of electronic and thermal Energies -617.628631 Eh
Sum of electronic and thermal Enthalpies -617.627687 Eh
Sum of electronic and thermal Free Energies -617.688177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7640 1.2276 1.9279 2.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6617 -81.7479 -81.6665 -3.1329 -3.7418 -2.5651

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