GENERAL INFO

Title: 000291367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.126912540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7364 0.0024 -0.0748 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2617 -125.1730 -130.0100 -0.0147 0.6413 -0.2758

JOB |

Energies

Energy Value Units
SCF Done: -995.126904294 Eh
Zero-point correction 0.293893 Eh
Thermal correction to Energy 0.313881 Eh
Thermal correction to Enthalpy 0.314825 Eh
Thermal correction to Gibbs Free Energy 0.243361 Eh
Sum of electronic and zero-point Energies -994.833011 Eh
Sum of electronic and thermal Energies -994.813024 Eh
Sum of electronic and thermal Enthalpies -994.812080 Eh
Sum of electronic and thermal Free Energies -994.883543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -4.7368 0.0048 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1569 -91.0004 -130.0353 0.2694 -0.0584 0.0148

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