GENERAL INFO

Title: 000078057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 5
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: -847.822060638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 0.2810 0.3441 1.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0098 -86.8582 -103.6595 -5.8555 5.9047 1.3206

JOB |

Energies

Energy Value Units
SCF Done: -847.822065412 Eh
Zero-point correction 0.371430 Eh
Thermal correction to Energy 0.393969 Eh
Thermal correction to Enthalpy 0.394913 Eh
Thermal correction to Gibbs Free Energy 0.311951 Eh
Sum of electronic and zero-point Energies -847.450635 Eh
Sum of electronic and thermal Energies -847.428096 Eh
Sum of electronic and thermal Enthalpies -847.427152 Eh
Sum of electronic and thermal Free Energies -847.510114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4678 -0.0115 -0.5087 1.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0785 -85.4195 -102.0334 5.6842 6.3341 -1.8811

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