GENERAL INFO

Title: 000154337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.325881311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5376 -3.7904 4.3053 7.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9905 -92.5426 -103.1532 -10.0392 10.3821 1.3069

JOB |

Energies

Energy Value Units
SCF Done: -765.325831503 Eh
Zero-point correction 0.219591 Eh
Thermal correction to Energy 0.235062 Eh
Thermal correction to Enthalpy 0.236006 Eh
Thermal correction to Gibbs Free Energy 0.174774 Eh
Sum of electronic and zero-point Energies -765.106240 Eh
Sum of electronic and thermal Energies -765.090769 Eh
Sum of electronic and thermal Enthalpies -765.089825 Eh
Sum of electronic and thermal Free Energies -765.151057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4774 3.4231 4.6612 7.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7667 -92.3020 -104.4906 -8.9135 -10.7319 -0.9155

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