GENERAL INFO

Title: 000095399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -918.300122978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0118 -3.1653 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6160 -106.9708 -117.5834 -14.2092 -0.0386 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -918.300043236 Eh
Zero-point correction 0.284538 Eh
Thermal correction to Energy 0.306100 Eh
Thermal correction to Enthalpy 0.307045 Eh
Thermal correction to Gibbs Free Energy 0.232054 Eh
Sum of electronic and zero-point Energies -918.015505 Eh
Sum of electronic and thermal Energies -917.993943 Eh
Sum of electronic and thermal Enthalpies -917.992999 Eh
Sum of electronic and thermal Free Energies -918.067989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0002 -3.1643 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1902 -113.3955 -114.5044 -2.0273 0.0005 0.0026

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