GENERAL INFO

Title: 000227443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O4
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: -955.873038062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8045 -5.7187 -2.9506 7.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0922 -130.1025 -120.4469 8.5906 -4.2404 2.1581

JOB |

Energies

Energy Value Units
SCF Done: -955.872999044 Eh
Zero-point correction 0.265637 Eh
Thermal correction to Energy 0.284214 Eh
Thermal correction to Enthalpy 0.285158 Eh
Thermal correction to Gibbs Free Energy 0.218021 Eh
Sum of electronic and zero-point Energies -955.607362 Eh
Sum of electronic and thermal Energies -955.588785 Eh
Sum of electronic and thermal Enthalpies -955.587841 Eh
Sum of electronic and thermal Free Energies -955.654978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8478 -6.3782 -0.6257 7.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4086 -126.5501 -123.3460 6.7289 -6.6578 4.9243

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