GENERAL INFO

Title: 000233380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O6
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: -1341.67109264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1252 0.4554 4.1163 4.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3439 -152.0636 -178.8492 7.0988 12.0013 -7.0533

JOB |

Energies

Energy Value Units
SCF Done: -1341.67101762 Eh
Zero-point correction 0.439078 Eh
Thermal correction to Energy 0.468601 Eh
Thermal correction to Enthalpy 0.469545 Eh
Thermal correction to Gibbs Free Energy 0.375062 Eh
Sum of electronic and zero-point Energies -1341.231939 Eh
Sum of electronic and thermal Energies -1341.202417 Eh
Sum of electronic and thermal Enthalpies -1341.201473 Eh
Sum of electronic and thermal Free Energies -1341.295955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0689 0.6070 -4.1254 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4817 -152.9687 -179.4802 -8.4011 11.7510 8.0027

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