GENERAL INFO

Title: 000242523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O12
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: -1602.31552324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0594 0.1137 0.5702 2.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0345 -165.3778 -186.0839 4.7212 -9.6203 4.4056

JOB |

Energies

Energy Value Units
SCF Done: -1602.31551730 Eh
Zero-point correction 0.432272 Eh
Thermal correction to Energy 0.466870 Eh
Thermal correction to Enthalpy 0.467814 Eh
Thermal correction to Gibbs Free Energy 0.361878 Eh
Sum of electronic and zero-point Energies -1601.883246 Eh
Sum of electronic and thermal Energies -1601.848647 Eh
Sum of electronic and thermal Enthalpies -1601.847703 Eh
Sum of electronic and thermal Free Energies -1601.953639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1026 -0.0690 0.3882 2.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6951 -164.9229 -187.7356 4.6051 6.9618 -3.9952

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