GENERAL INFO

Title: 000018384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13566
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: -765.373241054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2977 1.5936 1.8536 2.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4066 -94.8938 -93.8929 0.7676 -4.5955 -4.3713

JOB |

Energies

Energy Value Units
SCF Done: -765.373334067 Eh
Zero-point correction 0.222995 Eh
Thermal correction to Energy 0.237587 Eh
Thermal correction to Enthalpy 0.238531 Eh
Thermal correction to Gibbs Free Energy 0.178934 Eh
Sum of electronic and zero-point Energies -765.150339 Eh
Sum of electronic and thermal Energies -765.135747 Eh
Sum of electronic and thermal Enthalpies -765.134803 Eh
Sum of electronic and thermal Free Energies -765.194400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0714 -1.6654 -1.9339 2.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9338 -94.0219 -95.1856 -0.0709 4.8313 -3.2979

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