GENERAL INFO

Title: 000220559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.186293639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0875 0.1820 -0.0187 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1182 -101.6740 -92.3653 -4.6821 14.6543 -2.2590

JOB |

Energies

Energy Value Units
SCF Done: -764.186228684 Eh
Zero-point correction 0.200163 Eh
Thermal correction to Energy 0.214311 Eh
Thermal correction to Enthalpy 0.215256 Eh
Thermal correction to Gibbs Free Energy 0.156545 Eh
Sum of electronic and zero-point Energies -763.986066 Eh
Sum of electronic and thermal Energies -763.971917 Eh
Sum of electronic and thermal Enthalpies -763.970973 Eh
Sum of electronic and thermal Free Energies -764.029684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0893 -0.1080 0.0165 5.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9833 -90.8222 -102.1328 15.0445 0.0603 0.0254

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