GENERAL INFO

Title: 000179569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1185.79250724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0411 2.9327 4.4059 5.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9476 -133.8481 -146.7367 -1.4391 10.3481 1.2531

JOB |

Energies

Energy Value Units
SCF Done: -1185.79245986 Eh
Zero-point correction 0.347507 Eh
Thermal correction to Energy 0.372330 Eh
Thermal correction to Enthalpy 0.373274 Eh
Thermal correction to Gibbs Free Energy 0.291189 Eh
Sum of electronic and zero-point Energies -1185.444953 Eh
Sum of electronic and thermal Energies -1185.420130 Eh
Sum of electronic and thermal Enthalpies -1185.419186 Eh
Sum of electronic and thermal Free Energies -1185.501271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3672 -4.4461 2.6085 5.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7518 -135.2742 -146.8555 3.9041 -8.7082 4.7792

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