GENERAL INFO

Title: 000034663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.448606736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 0.5112 -1.9324 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5698 -71.2355 -67.4952 -1.4777 1.0840 0.4416

JOB |

Energies

Energy Value Units
SCF Done: -539.448579664 Eh
Zero-point correction 0.231350 Eh
Thermal correction to Energy 0.245022 Eh
Thermal correction to Enthalpy 0.245967 Eh
Thermal correction to Gibbs Free Energy 0.189322 Eh
Sum of electronic and zero-point Energies -539.217230 Eh
Sum of electronic and thermal Energies -539.203557 Eh
Sum of electronic and thermal Enthalpies -539.202613 Eh
Sum of electronic and thermal Free Energies -539.259258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6851 -0.3274 -1.9679 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4780 -71.1376 -67.8288 -1.3176 -1.1430 -0.8235

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