GENERAL INFO

Title: 000188076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -994.952915427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -1.5678 -1.4740 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3905 -124.1089 -136.9088 7.7689 4.2927 3.4944

JOB |

Energies

Energy Value Units
SCF Done: -994.952892918 Eh
Zero-point correction 0.284007 Eh
Thermal correction to Energy 0.301030 Eh
Thermal correction to Enthalpy 0.301974 Eh
Thermal correction to Gibbs Free Energy 0.240477 Eh
Sum of electronic and zero-point Energies -994.668886 Eh
Sum of electronic and thermal Energies -994.651863 Eh
Sum of electronic and thermal Enthalpies -994.650919 Eh
Sum of electronic and thermal Free Energies -994.712415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2487 1.6210 1.4110 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3253 -124.2837 -136.6830 -7.2789 -4.4990 3.2897

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