GENERAL INFO

Title: 000228155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O6
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: -1342.82249149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8813 2.7871 0.9749 4.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2917 -162.8410 -174.0607 -22.0260 12.6400 5.5491

JOB |

Energies

Energy Value Units
SCF Done: -1342.82246750 Eh
Zero-point correction 0.464311 Eh
Thermal correction to Energy 0.491951 Eh
Thermal correction to Enthalpy 0.492895 Eh
Thermal correction to Gibbs Free Energy 0.407477 Eh
Sum of electronic and zero-point Energies -1342.358156 Eh
Sum of electronic and thermal Energies -1342.330517 Eh
Sum of electronic and thermal Enthalpies -1342.329572 Eh
Sum of electronic and thermal Free Energies -1342.414990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9905 2.8355 -0.2169 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4623 -159.4157 -175.8400 16.2275 17.9341 -1.1587

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