GENERAL INFO

Title: 000185438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111124
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: -1419.17235487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9894 -3.8784 -1.9889 4.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0982 -183.6984 -181.5885 7.3028 10.1071 3.6119

JOB |

Energies

Energy Value Units
SCF Done: -1419.17235755 Eh
Zero-point correction 0.488329 Eh
Thermal correction to Energy 0.519278 Eh
Thermal correction to Enthalpy 0.520222 Eh
Thermal correction to Gibbs Free Energy 0.427213 Eh
Sum of electronic and zero-point Energies -1418.684029 Eh
Sum of electronic and thermal Energies -1418.653079 Eh
Sum of electronic and thermal Enthalpies -1418.652135 Eh
Sum of electronic and thermal Free Energies -1418.745145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 -3.1382 3.0412 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7529 -185.6009 -180.4743 -4.9780 11.7379 -2.0754

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