GENERAL INFO

Title: 000260638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159353
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: -765.357159709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 6.4079 -0.4877 6.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3952 -114.5082 -100.2045 3.9740 0.1199 1.9044

JOB |

Energies

Energy Value Units
SCF Done: -765.357160757 Eh
Zero-point correction 0.221668 Eh
Thermal correction to Energy 0.236897 Eh
Thermal correction to Enthalpy 0.237842 Eh
Thermal correction to Gibbs Free Energy 0.178397 Eh
Sum of electronic and zero-point Energies -765.135493 Eh
Sum of electronic and thermal Energies -765.120263 Eh
Sum of electronic and thermal Enthalpies -765.119319 Eh
Sum of electronic and thermal Free Energies -765.178764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2876 -6.3785 0.0281 6.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1296 -114.4275 -99.9987 6.4759 -0.2312 -0.7216

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