GENERAL INFO

Title: 000081046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 3
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: -764.178796109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2207 1.8776 1.9774 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1800 -92.1698 -101.3465 3.5003 2.3866 -5.1871

JOB |

Energies

Energy Value Units
SCF Done: -764.178801117 Eh
Zero-point correction 0.201680 Eh
Thermal correction to Energy 0.215025 Eh
Thermal correction to Enthalpy 0.215969 Eh
Thermal correction to Gibbs Free Energy 0.161786 Eh
Sum of electronic and zero-point Energies -763.977121 Eh
Sum of electronic and thermal Energies -763.963776 Eh
Sum of electronic and thermal Enthalpies -763.962832 Eh
Sum of electronic and thermal Free Energies -764.017015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2586 1.7999 2.0254 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9866 -91.6454 -101.7692 3.2718 2.6194 -4.7745

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