GENERAL INFO

Title: 000236033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136740
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: -765.384617332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0905 -1.0086 5.2304 5.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0663 -101.3253 -105.2914 8.9691 -13.6220 3.5046

JOB |

Energies

Energy Value Units
SCF Done: -765.384642585 Eh
Zero-point correction 0.224606 Eh
Thermal correction to Energy 0.238156 Eh
Thermal correction to Enthalpy 0.239100 Eh
Thermal correction to Gibbs Free Energy 0.183154 Eh
Sum of electronic and zero-point Energies -765.160037 Eh
Sum of electronic and thermal Energies -765.146487 Eh
Sum of electronic and thermal Enthalpies -765.145543 Eh
Sum of electronic and thermal Free Energies -765.201488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 -2.7066 4.5151 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0892 -99.9355 -101.9525 -2.1293 17.0645 1.7181

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