GENERAL INFO

Title: 000005745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2763
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: -1344.07008959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6120 4.8975 -1.4423 7.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8752 -168.0562 -166.4200 16.7980 16.8512 -4.1952

JOB |

Energies

Energy Value Units
SCF Done: -1344.07011052 Eh
Zero-point correction 0.487601 Eh
Thermal correction to Energy 0.515981 Eh
Thermal correction to Enthalpy 0.516926 Eh
Thermal correction to Gibbs Free Energy 0.429588 Eh
Sum of electronic and zero-point Energies -1343.582510 Eh
Sum of electronic and thermal Energies -1343.554129 Eh
Sum of electronic and thermal Enthalpies -1343.553185 Eh
Sum of electronic and thermal Free Energies -1343.640523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7824 4.8906 0.4625 7.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5621 -165.8361 -168.6561 -12.3242 20.5597 3.8809

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