GENERAL INFO

Title: 000183158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 8
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: -1489.55638793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4218 -0.9030 0.1887 1.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5599 -186.9608 -170.6874 -17.7474 -13.0314 -1.7606

JOB |

Energies

Energy Value Units
SCF Done: -1489.55635884 Eh
Zero-point correction 0.405223 Eh
Thermal correction to Energy 0.433383 Eh
Thermal correction to Enthalpy 0.434327 Eh
Thermal correction to Gibbs Free Energy 0.347384 Eh
Sum of electronic and zero-point Energies -1489.151136 Eh
Sum of electronic and thermal Energies -1489.122976 Eh
Sum of electronic and thermal Enthalpies -1489.122032 Eh
Sum of electronic and thermal Free Energies -1489.208975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 -0.8884 -0.2794 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2974 -187.2282 -170.8624 18.6090 -11.3500 0.7479

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