GENERAL INFO

Title: 000255605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O6
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: -1147.73432838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5560 0.6914 1.9251 2.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8324 -135.1975 -139.0396 0.1773 1.7467 -3.3146

JOB |

Energies

Energy Value Units
SCF Done: -1147.73429952 Eh
Zero-point correction 0.343429 Eh
Thermal correction to Energy 0.368645 Eh
Thermal correction to Enthalpy 0.369589 Eh
Thermal correction to Gibbs Free Energy 0.286731 Eh
Sum of electronic and zero-point Energies -1147.390870 Eh
Sum of electronic and thermal Energies -1147.365655 Eh
Sum of electronic and thermal Enthalpies -1147.364711 Eh
Sum of electronic and thermal Free Energies -1147.447568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6814 -1.5199 1.3119 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3225 -136.3503 -136.5846 3.6949 3.4993 3.7572

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