GENERAL INFO

Title: 000073797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 6
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: -996.739590793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.9653 -0.0011 0.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1402 -114.7671 -128.6780 -0.0104 0.5725 0.0174

JOB |

Energies

Energy Value Units
SCF Done: -996.739596185 Eh
Zero-point correction 0.348553 Eh
Thermal correction to Energy 0.368860 Eh
Thermal correction to Enthalpy 0.369805 Eh
Thermal correction to Gibbs Free Energy 0.296235 Eh
Sum of electronic and zero-point Energies -996.391043 Eh
Sum of electronic and thermal Energies -996.370736 Eh
Sum of electronic and thermal Enthalpies -996.369792 Eh
Sum of electronic and thermal Free Energies -996.443361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9653 0.0001 0.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1589 -115.2638 -128.6595 0.0013 -1.1853 0.0043

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