GENERAL INFO

Title: 000045286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28279
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: -770.385292445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 -0.9985 0.7217 1.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6330 -100.4906 -94.4651 6.3414 -1.5566 4.8648

JOB |

Energies

Energy Value Units
SCF Done: -770.385256972 Eh
Zero-point correction 0.324357 Eh
Thermal correction to Energy 0.341920 Eh
Thermal correction to Enthalpy 0.342864 Eh
Thermal correction to Gibbs Free Energy 0.277309 Eh
Sum of electronic and zero-point Energies -770.060900 Eh
Sum of electronic and thermal Energies -770.043337 Eh
Sum of electronic and thermal Enthalpies -770.042393 Eh
Sum of electronic and thermal Free Energies -770.107948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 -1.2325 -0.0084 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6367 -103.1226 -91.9122 -6.1606 2.4298 1.2969

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