GENERAL INFO

Title: 000236137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O7
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: -1071.94386147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0882 -4.2450 -2.5683 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6689 -124.9669 -131.3379 -3.6093 9.3508 -0.4020

JOB |

Energies

Energy Value Units
SCF Done: -1071.94377147 Eh
Zero-point correction 0.345344 Eh
Thermal correction to Energy 0.370399 Eh
Thermal correction to Enthalpy 0.371343 Eh
Thermal correction to Gibbs Free Energy 0.288223 Eh
Sum of electronic and zero-point Energies -1071.598428 Eh
Sum of electronic and thermal Energies -1071.573372 Eh
Sum of electronic and thermal Enthalpies -1071.572428 Eh
Sum of electronic and thermal Free Energies -1071.655548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 4.7001 1.9213 5.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1183 -122.0067 -132.4468 3.5127 -7.9749 -2.0924

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