GENERAL INFO

Title: 000076395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.767476359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 3.2067 0.0571 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6976 -125.6714 -133.9051 -0.4393 21.9712 0.0871

JOB |

Energies

Energy Value Units
SCF Done: -919.767464921 Eh
Zero-point correction 0.276603 Eh
Thermal correction to Energy 0.294207 Eh
Thermal correction to Enthalpy 0.295151 Eh
Thermal correction to Gibbs Free Energy 0.228958 Eh
Sum of electronic and zero-point Energies -919.490862 Eh
Sum of electronic and thermal Energies -919.473258 Eh
Sum of electronic and thermal Enthalpies -919.472314 Eh
Sum of electronic and thermal Free Energies -919.538507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0025 3.2072 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6657 -134.9380 -126.7526 -21.0581 -0.0233 -0.0120

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