GENERAL INFO

Title: 000255054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156849
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: -765.371498195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2167 1.1185 -1.7921 5.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1954 -98.4381 -102.3735 0.1069 -4.8871 -2.1284

JOB |

Energies

Energy Value Units
SCF Done: -765.371515869 Eh
Zero-point correction 0.220919 Eh
Thermal correction to Energy 0.236403 Eh
Thermal correction to Enthalpy 0.237348 Eh
Thermal correction to Gibbs Free Energy 0.176183 Eh
Sum of electronic and zero-point Energies -765.150597 Eh
Sum of electronic and thermal Energies -765.135112 Eh
Sum of electronic and thermal Enthalpies -765.134168 Eh
Sum of electronic and thermal Free Energies -765.195333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3003 1.6223 0.9746 5.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9433 -98.3642 -101.4290 -1.4455 -4.1120 1.4068

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