GENERAL INFO

Title: 000117426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 7
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: -1071.92489240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4983 -0.0642 0.5002 0.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7563 -118.3659 -130.9159 3.3450 2.4614 -15.6095

JOB |

Energies

Energy Value Units
SCF Done: -1071.92485639 Eh
Zero-point correction 0.347926 Eh
Thermal correction to Energy 0.370490 Eh
Thermal correction to Enthalpy 0.371434 Eh
Thermal correction to Gibbs Free Energy 0.293698 Eh
Sum of electronic and zero-point Energies -1071.576930 Eh
Sum of electronic and thermal Energies -1071.554367 Eh
Sum of electronic and thermal Enthalpies -1071.553423 Eh
Sum of electronic and thermal Free Energies -1071.631159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 0.1840 -0.5030 0.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0657 -120.0184 -130.9505 -3.3501 1.3179 -15.7129

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