GENERAL INFO

Title: 000029629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22288
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: -539.397689090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4722 -1.0141 2.4551 3.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5696 -70.8094 -66.9342 3.2031 -0.6843 0.8226

JOB |

Energies

Energy Value Units
SCF Done: -539.397663782 Eh
Zero-point correction 0.232305 Eh
Thermal correction to Energy 0.244897 Eh
Thermal correction to Enthalpy 0.245841 Eh
Thermal correction to Gibbs Free Energy 0.194118 Eh
Sum of electronic and zero-point Energies -539.165359 Eh
Sum of electronic and thermal Energies -539.152767 Eh
Sum of electronic and thermal Enthalpies -539.151823 Eh
Sum of electronic and thermal Free Energies -539.203546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4976 0.8165 -2.5025 3.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7207 -70.6519 -67.1013 -3.1054 0.7884 1.1453

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