GENERAL INFO

Title: 000034630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1071.70777691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9405 1.9406 1.4660 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6024 -121.8098 -125.5740 6.9949 -2.1983 -3.0615

JOB |

Energies

Energy Value Units
SCF Done: -1071.70781350 Eh
Zero-point correction 0.334994 Eh
Thermal correction to Energy 0.357541 Eh
Thermal correction to Enthalpy 0.358485 Eh
Thermal correction to Gibbs Free Energy 0.277935 Eh
Sum of electronic and zero-point Energies -1071.372820 Eh
Sum of electronic and thermal Energies -1071.350273 Eh
Sum of electronic and thermal Enthalpies -1071.349329 Eh
Sum of electronic and thermal Free Energies -1071.429878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8088 2.0395 1.5847 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5505 -121.9016 -126.8399 6.3238 -0.8057 -2.4952

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