GENERAL INFO

Title: 000045280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.725175882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7314 0.9909 -1.0719 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7239 -78.6610 -80.2894 1.2892 4.2218 0.0573

JOB |

Energies

Energy Value Units
SCF Done: -616.725228215 Eh
Zero-point correction 0.268374 Eh
Thermal correction to Energy 0.281736 Eh
Thermal correction to Enthalpy 0.282680 Eh
Thermal correction to Gibbs Free Energy 0.229110 Eh
Sum of electronic and zero-point Energies -616.456854 Eh
Sum of electronic and thermal Energies -616.443492 Eh
Sum of electronic and thermal Enthalpies -616.442548 Eh
Sum of electronic and thermal Free Energies -616.496118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8206 0.9549 -1.0392 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8438 -78.4099 -80.4583 1.5459 4.1367 0.4389

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