GENERAL INFO

Title: 000278434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.433845108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 1.5783 -1.7684 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1074 -102.4665 -105.2361 -0.9933 0.8023 2.6157

JOB |

Energies

Energy Value Units
SCF Done: -808.433789837 Eh
Zero-point correction 0.327576 Eh
Thermal correction to Energy 0.348874 Eh
Thermal correction to Enthalpy 0.349819 Eh
Thermal correction to Gibbs Free Energy 0.276784 Eh
Sum of electronic and zero-point Energies -808.106214 Eh
Sum of electronic and thermal Energies -808.084916 Eh
Sum of electronic and thermal Enthalpies -808.083971 Eh
Sum of electronic and thermal Free Energies -808.157006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3100 1.4967 1.8210 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4701 -102.3697 -105.8168 2.9103 0.6636 -2.9304

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