GENERAL INFO

Title: 000292675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.392688586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 -3.0903 -0.3428 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7544 -101.2322 -97.2335 5.0859 0.7388 2.8170

JOB |

Energies

Energy Value Units
SCF Done: -765.392630593 Eh
Zero-point correction 0.221986 Eh
Thermal correction to Energy 0.237127 Eh
Thermal correction to Enthalpy 0.238071 Eh
Thermal correction to Gibbs Free Energy 0.176955 Eh
Sum of electronic and zero-point Energies -765.170645 Eh
Sum of electronic and thermal Energies -765.155503 Eh
Sum of electronic and thermal Enthalpies -765.154559 Eh
Sum of electronic and thermal Free Energies -765.215675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 3.0516 -0.2904 3.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8107 -100.0070 -98.3467 -5.4338 -0.4082 3.4192

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