GENERAL INFO

Title: 000283375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.60278677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9384 -5.6363 -0.0033 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5987 -132.9103 -127.5475 12.1900 11.9762 -3.9683

JOB |

Energies

Energy Value Units
SCF Done: -1146.60280148 Eh
Zero-point correction 0.321799 Eh
Thermal correction to Energy 0.344274 Eh
Thermal correction to Enthalpy 0.345218 Eh
Thermal correction to Gibbs Free Energy 0.269632 Eh
Sum of electronic and zero-point Energies -1146.281002 Eh
Sum of electronic and thermal Energies -1146.258527 Eh
Sum of electronic and thermal Enthalpies -1146.257583 Eh
Sum of electronic and thermal Free Energies -1146.333169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9558 -0.2292 -0.0172 5.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4425 -172.1938 -124.8889 2.1608 0.3105 -6.3329

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