GENERAL INFO

Title: 000282034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O7
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: -1262.24624431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2235 0.1180 2.1495 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9413 -148.3324 -164.9294 4.8153 0.7096 12.0712

JOB |

Energies

Energy Value Units
SCF Done: -1262.24622111 Eh
Zero-point correction 0.380183 Eh
Thermal correction to Energy 0.405254 Eh
Thermal correction to Enthalpy 0.406198 Eh
Thermal correction to Gibbs Free Energy 0.322830 Eh
Sum of electronic and zero-point Energies -1261.866038 Eh
Sum of electronic and thermal Energies -1261.840968 Eh
Sum of electronic and thermal Enthalpies -1261.840023 Eh
Sum of electronic and thermal Free Energies -1261.923391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 0.1746 2.2523 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4861 -156.0619 -157.9393 -0.3977 -0.3992 -14.3911

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