GENERAL INFO

Title: 000174880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1414.40845536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5211 -0.8223 0.9604 5.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6161 -184.4808 -192.7108 2.6281 1.4801 -7.9444

JOB |

Energies

Energy Value Units
SCF Done: -1414.40845486 Eh
Zero-point correction 0.401295 Eh
Thermal correction to Energy 0.428867 Eh
Thermal correction to Enthalpy 0.429811 Eh
Thermal correction to Gibbs Free Energy 0.340445 Eh
Sum of electronic and zero-point Energies -1414.007160 Eh
Sum of electronic and thermal Energies -1413.979588 Eh
Sum of electronic and thermal Enthalpies -1413.978643 Eh
Sum of electronic and thermal Free Energies -1414.068009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5296 0.6048 -1.0680 5.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3173 -188.5351 -188.5685 -2.8762 -1.0983 -8.9953

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