GENERAL INFO

Title: 000138795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 8
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: -1299.34035432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 4.7813 5.3306 7.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4991 -132.9009 -161.2866 -0.0019 -0.0047 -10.6824

JOB |

Energies

Energy Value Units
SCF Done: -1299.34035609 Eh
Zero-point correction 0.372748 Eh
Thermal correction to Energy 0.401950 Eh
Thermal correction to Enthalpy 0.402894 Eh
Thermal correction to Gibbs Free Energy 0.305331 Eh
Sum of electronic and zero-point Energies -1298.967609 Eh
Sum of electronic and thermal Energies -1298.938406 Eh
Sum of electronic and thermal Enthalpies -1298.937462 Eh
Sum of electronic and thermal Free Energies -1299.035025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 5.3534 4.7568 7.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4976 -135.0528 -160.0210 -0.0004 -0.0010 -14.1647

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