GENERAL INFO

Title: 000030111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -694.210200405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3714 -0.2304 -0.9516 1.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9771 -72.7261 -91.2513 -1.5993 7.2150 3.7216

JOB |

Energies

Energy Value Units
SCF Done: -694.210192180 Eh
Zero-point correction 0.310411 Eh
Thermal correction to Energy 0.329554 Eh
Thermal correction to Enthalpy 0.330498 Eh
Thermal correction to Gibbs Free Energy 0.257840 Eh
Sum of electronic and zero-point Energies -693.899781 Eh
Sum of electronic and thermal Energies -693.880638 Eh
Sum of electronic and thermal Enthalpies -693.879694 Eh
Sum of electronic and thermal Free Energies -693.952352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4323 -0.1030 -0.9483 1.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7092 -74.0360 -89.0192 -2.8402 7.6208 5.8499

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