GENERAL INFO

Title: 000043865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -654.959539721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 -0.7846 -1.4195 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0141 -80.2771 -77.6681 -4.4504 -2.9982 3.6669

JOB |

Energies

Energy Value Units
SCF Done: -654.959506155 Eh
Zero-point correction 0.284307 Eh
Thermal correction to Energy 0.301657 Eh
Thermal correction to Enthalpy 0.302601 Eh
Thermal correction to Gibbs Free Energy 0.236217 Eh
Sum of electronic and zero-point Energies -654.675199 Eh
Sum of electronic and thermal Energies -654.657849 Eh
Sum of electronic and thermal Enthalpies -654.656905 Eh
Sum of electronic and thermal Free Energies -654.723290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 0.9297 1.3359 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2999 -79.3372 -78.4358 5.1465 2.3078 3.8115

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