GENERAL INFO

Title: 000178297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 7
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: -1416.80119762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3543 -1.3127 -0.9798 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9091 -158.4137 -184.3377 5.8735 -7.0288 4.7883

JOB |

Energies

Energy Value Units
SCF Done: -1416.80121555 Eh
Zero-point correction 0.447778 Eh
Thermal correction to Energy 0.476247 Eh
Thermal correction to Enthalpy 0.477191 Eh
Thermal correction to Gibbs Free Energy 0.384654 Eh
Sum of electronic and zero-point Energies -1416.353438 Eh
Sum of electronic and thermal Energies -1416.324969 Eh
Sum of electronic and thermal Enthalpies -1416.324025 Eh
Sum of electronic and thermal Free Energies -1416.416562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3678 -1.2009 -1.0816 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9638 -159.4498 -183.0840 6.7713 -6.3365 7.1835

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