GENERAL INFO

Title: 000153910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97989
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: -1343.94698871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1368 -2.2424 1.1718 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0175 -156.3464 -157.5740 5.1501 19.1167 5.3608

JOB |

Energies

Energy Value Units
SCF Done: -1343.94703286 Eh
Zero-point correction 0.481054 Eh
Thermal correction to Energy 0.513449 Eh
Thermal correction to Enthalpy 0.514393 Eh
Thermal correction to Gibbs Free Energy 0.414373 Eh
Sum of electronic and zero-point Energies -1343.465979 Eh
Sum of electronic and thermal Energies -1343.433584 Eh
Sum of electronic and thermal Enthalpies -1343.432640 Eh
Sum of electronic and thermal Free Energies -1343.532659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1321 0.9770 -2.3404 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7264 -154.6684 -163.3567 -17.9068 -14.4757 -0.3192

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