GENERAL INFO

Title: 000180423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1419.12794730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2152 -0.6724 -1.9000 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2631 -153.8203 -184.7990 -0.2210 -0.8199 5.9527

JOB |

Energies

Energy Value Units
SCF Done: -1419.12782689 Eh
Zero-point correction 0.494312 Eh
Thermal correction to Energy 0.522347 Eh
Thermal correction to Enthalpy 0.523292 Eh
Thermal correction to Gibbs Free Energy 0.435673 Eh
Sum of electronic and zero-point Energies -1418.633514 Eh
Sum of electronic and thermal Energies -1418.605479 Eh
Sum of electronic and thermal Enthalpies -1418.604535 Eh
Sum of electronic and thermal Free Energies -1418.692154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1986 -0.2804 -2.0277 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7002 -153.7128 -185.8345 -6.2066 -0.4378 0.8819

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