GENERAL INFO

Title: 000089098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 4
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: -840.511745649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8360 0.8157 3.2114 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2678 -100.7823 -95.9241 -3.0783 1.6057 -3.7168

JOB |

Energies

Energy Value Units
SCF Done: -840.511750685 Eh
Zero-point correction 0.226172 Eh
Thermal correction to Energy 0.242165 Eh
Thermal correction to Enthalpy 0.243109 Eh
Thermal correction to Gibbs Free Energy 0.180044 Eh
Sum of electronic and zero-point Energies -840.285579 Eh
Sum of electronic and thermal Energies -840.269586 Eh
Sum of electronic and thermal Enthalpies -840.268642 Eh
Sum of electronic and thermal Free Energies -840.331706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3194 3.4006 -0.0866 3.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6549 -97.4553 -98.8598 0.7155 2.6306 4.5198

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