GENERAL INFO

Title: 000142278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 3
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: -764.176629581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3196 -3.8969 -0.9715 4.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4395 -100.1765 -93.0997 -0.7217 -8.8213 3.3479

JOB |

Energies

Energy Value Units
SCF Done: -764.176621950 Eh
Zero-point correction 0.200162 Eh
Thermal correction to Energy 0.214370 Eh
Thermal correction to Enthalpy 0.215314 Eh
Thermal correction to Gibbs Free Energy 0.157224 Eh
Sum of electronic and zero-point Energies -763.976460 Eh
Sum of electronic and thermal Energies -763.962252 Eh
Sum of electronic and thermal Enthalpies -763.961308 Eh
Sum of electronic and thermal Free Energies -764.019398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3344 -1.6897 -3.6418 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4466 -93.2006 -102.1788 7.4633 -0.5202 1.6580

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