GENERAL INFO

Title: 000234873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O5
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: -956.014817280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8055 -0.6146 0.6566 2.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4803 -102.4080 -119.7481 4.1771 -1.7078 0.7116

JOB |

Energies

Energy Value Units
SCF Done: -956.014799200 Eh
Zero-point correction 0.278079 Eh
Thermal correction to Energy 0.298402 Eh
Thermal correction to Enthalpy 0.299346 Eh
Thermal correction to Gibbs Free Energy 0.229746 Eh
Sum of electronic and zero-point Energies -955.736720 Eh
Sum of electronic and thermal Energies -955.716397 Eh
Sum of electronic and thermal Enthalpies -955.715453 Eh
Sum of electronic and thermal Free Energies -955.785053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8256 0.3239 0.7666 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1708 -102.2072 -119.8601 3.5852 2.9265 2.4048

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