GENERAL INFO

Title: 000073057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1343.98618017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7483 0.5707 2.1675 3.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3171 -154.0924 -171.9889 3.6855 7.7161 8.0260

JOB |

Energies

Energy Value Units
SCF Done: -1343.98621448 Eh
Zero-point correction 0.484078 Eh
Thermal correction to Energy 0.515137 Eh
Thermal correction to Enthalpy 0.516081 Eh
Thermal correction to Gibbs Free Energy 0.422156 Eh
Sum of electronic and zero-point Energies -1343.502136 Eh
Sum of electronic and thermal Energies -1343.471078 Eh
Sum of electronic and thermal Enthalpies -1343.470134 Eh
Sum of electronic and thermal Free Energies -1343.564059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8093 -0.5423 2.0958 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7124 -153.9647 -172.7420 4.4459 -7.6165 -7.6297

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