GENERAL INFO

Title: 000005101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1415.53999042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6740 -1.0438 4.8190 4.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9347 -180.3373 -172.7967 -10.4920 -5.3606 -4.6573

JOB |

Energies

Energy Value Units
SCF Done: -1415.53999471 Eh
Zero-point correction 0.424242 Eh
Thermal correction to Energy 0.451790 Eh
Thermal correction to Enthalpy 0.452735 Eh
Thermal correction to Gibbs Free Energy 0.366222 Eh
Sum of electronic and zero-point Energies -1415.115752 Eh
Sum of electronic and thermal Energies -1415.088204 Eh
Sum of electronic and thermal Enthalpies -1415.087260 Eh
Sum of electronic and thermal Free Energies -1415.173773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5214 -0.9149 -4.8641 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5989 -180.6426 -173.1942 10.3038 -4.5203 4.8363

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