GENERAL INFO

Title: 000072085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -993.420060952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 -2.9946 -3.2954 4.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8603 -104.8963 -118.4337 -5.9584 0.1496 -11.6573

JOB |

Energies

Energy Value Units
SCF Done: -993.420052922 Eh
Zero-point correction 0.292766 Eh
Thermal correction to Energy 0.311752 Eh
Thermal correction to Enthalpy 0.312697 Eh
Thermal correction to Gibbs Free Energy 0.246404 Eh
Sum of electronic and zero-point Energies -993.127287 Eh
Sum of electronic and thermal Energies -993.108300 Eh
Sum of electronic and thermal Enthalpies -993.107356 Eh
Sum of electronic and thermal Free Energies -993.173649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -3.1231 -3.1858 4.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6480 -106.1208 -117.4222 -5.5183 1.0821 -12.2681

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