GENERAL INFO

Title: 000236769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136140
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: -1146.66214523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3210 -123.0203 -139.0124 16.5855 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1146.66218672 Eh
Zero-point correction 0.322189 Eh
Thermal correction to Energy 0.344624 Eh
Thermal correction to Enthalpy 0.345568 Eh
Thermal correction to Gibbs Free Energy 0.268791 Eh
Sum of electronic and zero-point Energies -1146.339998 Eh
Sum of electronic and thermal Energies -1146.317563 Eh
Sum of electronic and thermal Enthalpies -1146.316618 Eh
Sum of electronic and thermal Free Energies -1146.393395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9241 -124.4185 -139.0127 17.0381 -0.0001 -0.0004

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