GENERAL INFO

Title: 000189541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 4
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: -1032.00419078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5806 -4.8399 0.0301 6.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6812 -134.5280 -136.9536 5.9279 -0.1433 0.7839

JOB |

Energies

Energy Value Units
SCF Done: -1032.00416377 Eh
Zero-point correction 0.280329 Eh
Thermal correction to Energy 0.298347 Eh
Thermal correction to Enthalpy 0.299291 Eh
Thermal correction to Gibbs Free Energy 0.233819 Eh
Sum of electronic and zero-point Energies -1031.723835 Eh
Sum of electronic and thermal Energies -1031.705817 Eh
Sum of electronic and thermal Enthalpies -1031.704873 Eh
Sum of electronic and thermal Free Energies -1031.770345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8615 4.5551 -0.1377 6.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4607 -133.0969 -136.9489 -6.1150 -0.2798 1.0071

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