GENERAL INFO

Title: 000095007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.897974310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7340 -0.0373 -0.0274 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7317 -96.4175 -81.8024 4.9755 0.0739 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -691.897975499 Eh
Zero-point correction 0.267651 Eh
Thermal correction to Energy 0.284469 Eh
Thermal correction to Enthalpy 0.285414 Eh
Thermal correction to Gibbs Free Energy 0.218621 Eh
Sum of electronic and zero-point Energies -691.630324 Eh
Sum of electronic and thermal Energies -691.613506 Eh
Sum of electronic and thermal Enthalpies -691.612562 Eh
Sum of electronic and thermal Free Energies -691.679354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7337 -0.0501 0.0269 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8067 -96.4902 -81.8028 -4.7777 0.0825 -0.0129

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