GENERAL INFO

Title: 000246141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151889
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: -765.352736927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 2.0662 -2.1909 3.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8531 -101.9231 -105.4145 -10.8385 -10.0581 -1.7461

JOB |

Energies

Energy Value Units
SCF Done: -765.352828728 Eh
Zero-point correction 0.221608 Eh
Thermal correction to Energy 0.236825 Eh
Thermal correction to Enthalpy 0.237770 Eh
Thermal correction to Gibbs Free Energy 0.178680 Eh
Sum of electronic and zero-point Energies -765.131221 Eh
Sum of electronic and thermal Energies -765.116003 Eh
Sum of electronic and thermal Enthalpies -765.115059 Eh
Sum of electronic and thermal Free Energies -765.174149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4058 -1.2685 -2.7791 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5053 -103.9468 -104.7309 -12.8380 4.9897 2.9720

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