GENERAL INFO

Title: 000286885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.922086161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 -1.7968 2.2269 3.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8737 -117.7397 -123.0473 13.0022 6.0188 -2.7724

JOB |

Energies

Energy Value Units
SCF Done: -954.922070243 Eh
Zero-point correction 0.256329 Eh
Thermal correction to Energy 0.275611 Eh
Thermal correction to Enthalpy 0.276555 Eh
Thermal correction to Gibbs Free Energy 0.206493 Eh
Sum of electronic and zero-point Energies -954.665741 Eh
Sum of electronic and thermal Energies -954.646460 Eh
Sum of electronic and thermal Enthalpies -954.645516 Eh
Sum of electronic and thermal Free Energies -954.715577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2360 1.3627 -2.5759 3.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7266 -117.9404 -121.3146 -15.2855 -6.0347 -2.2520

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