GENERAL INFO

Title: 000119093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 6
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: -1186.98257244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4705 -3.3090 3.6234 6.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1371 -163.9289 -141.0015 4.2784 13.4589 3.4775

JOB |

Energies

Energy Value Units
SCF Done: -1186.98244419 Eh
Zero-point correction 0.373075 Eh
Thermal correction to Energy 0.397250 Eh
Thermal correction to Enthalpy 0.398195 Eh
Thermal correction to Gibbs Free Energy 0.318675 Eh
Sum of electronic and zero-point Energies -1186.609369 Eh
Sum of electronic and thermal Energies -1186.585194 Eh
Sum of electronic and thermal Enthalpies -1186.584250 Eh
Sum of electronic and thermal Free Energies -1186.663769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2139 -3.3424 3.8908 6.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4053 -164.2408 -142.3361 4.7659 13.1701 4.6387

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