GENERAL INFO

Title: 000135716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 6
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: -1148.94565645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2003 -3.1139 -1.2384 3.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0488 -130.4146 -135.2506 9.3609 3.4086 6.5292

JOB |

Energies

Energy Value Units
SCF Done: -1148.94559992 Eh
Zero-point correction 0.365833 Eh
Thermal correction to Energy 0.390650 Eh
Thermal correction to Enthalpy 0.391594 Eh
Thermal correction to Gibbs Free Energy 0.310157 Eh
Sum of electronic and zero-point Energies -1148.579767 Eh
Sum of electronic and thermal Energies -1148.554950 Eh
Sum of electronic and thermal Enthalpies -1148.554006 Eh
Sum of electronic and thermal Free Energies -1148.635443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 3.1712 -1.0526 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8356 -129.0275 -136.0602 10.0356 -2.1178 -6.1446

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