GENERAL INFO

Title: 000128606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -842.714554226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9746 4.4511 0.8740 6.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7874 -110.0554 -114.0840 -11.5884 0.3728 -0.4428

JOB |

Energies

Energy Value Units
SCF Done: -842.714550247 Eh
Zero-point correction 0.257378 Eh
Thermal correction to Energy 0.273034 Eh
Thermal correction to Enthalpy 0.273979 Eh
Thermal correction to Gibbs Free Energy 0.214827 Eh
Sum of electronic and zero-point Energies -842.457172 Eh
Sum of electronic and thermal Energies -842.441516 Eh
Sum of electronic and thermal Enthalpies -842.440572 Eh
Sum of electronic and thermal Free Energies -842.499723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9103 -4.4851 -0.9833 6.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5272 -110.1809 -114.0344 11.2314 0.0347 -0.0459

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