GENERAL INFO

Title: 000102991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83946
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: -1149.00422501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7710 -0.0004 0.0020 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3095 -124.4459 -155.1571 -0.0045 0.0293 6.1852

JOB |

Energies

Energy Value Units
SCF Done: -1149.00434969 Eh
Zero-point correction 0.371729 Eh
Thermal correction to Energy 0.394609 Eh
Thermal correction to Enthalpy 0.395554 Eh
Thermal correction to Gibbs Free Energy 0.316966 Eh
Sum of electronic and zero-point Energies -1148.632621 Eh
Sum of electronic and thermal Energies -1148.609740 Eh
Sum of electronic and thermal Enthalpies -1148.608796 Eh
Sum of electronic and thermal Free Energies -1148.687384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7718 0.0003 0.0003 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2544 -123.2450 -156.3534 -0.0005 -0.0034 -0.2256

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