GENERAL INFO

Title: 000073156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45756
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: -1419.15515106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3619 0.7513 -0.5388 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0928 -171.3347 -162.6856 -13.9389 -2.5752 7.4704

JOB |

Energies

Energy Value Units
SCF Done: -1419.15510441 Eh
Zero-point correction 0.494443 Eh
Thermal correction to Energy 0.522086 Eh
Thermal correction to Enthalpy 0.523030 Eh
Thermal correction to Gibbs Free Energy 0.436713 Eh
Sum of electronic and zero-point Energies -1418.660661 Eh
Sum of electronic and thermal Energies -1418.633018 Eh
Sum of electronic and thermal Enthalpies -1418.632074 Eh
Sum of electronic and thermal Free Energies -1418.718391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3971 -0.2839 0.8231 1.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4084 -156.1043 -177.0990 1.1220 -11.5064 -0.3391

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