GENERAL INFO

Title: 000091803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -770.423340484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1392 2.2111 -1.6899 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9333 -94.0810 -100.6647 -3.1461 2.8875 2.5496

JOB |

Energies

Energy Value Units
SCF Done: -770.423322831 Eh
Zero-point correction 0.321735 Eh
Thermal correction to Energy 0.341982 Eh
Thermal correction to Enthalpy 0.342926 Eh
Thermal correction to Gibbs Free Energy 0.272667 Eh
Sum of electronic and zero-point Energies -770.101587 Eh
Sum of electronic and thermal Energies -770.081341 Eh
Sum of electronic and thermal Enthalpies -770.080396 Eh
Sum of electronic and thermal Free Energies -770.150656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9135 -2.2310 -1.7978 3.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2955 -94.4633 -100.9080 -2.7014 -2.7328 -2.5307

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