GENERAL INFO

Title: 000297920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O8
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: -1298.09502489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5092 1.2603 -3.2602 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7830 -137.6440 -161.0918 -5.4017 9.1464 -1.2519

JOB |

Energies

Energy Value Units
SCF Done: -1298.09497270 Eh
Zero-point correction 0.350765 Eh
Thermal correction to Energy 0.377777 Eh
Thermal correction to Enthalpy 0.378721 Eh
Thermal correction to Gibbs Free Energy 0.290770 Eh
Sum of electronic and zero-point Energies -1297.744208 Eh
Sum of electronic and thermal Energies -1297.717196 Eh
Sum of electronic and thermal Enthalpies -1297.716252 Eh
Sum of electronic and thermal Free Energies -1297.804202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 -0.2668 3.3720 3.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7265 -140.1996 -160.1743 3.0860 -8.5667 -6.5851

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