GENERAL INFO

Title: 000167855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103264
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: -919.765397067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6928 3.7206 -1.4241 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1535 -112.8293 -133.0787 -13.1880 -1.3118 -3.0039

JOB |

Energies

Energy Value Units
SCF Done: -919.765375708 Eh
Zero-point correction 0.278313 Eh
Thermal correction to Energy 0.295238 Eh
Thermal correction to Enthalpy 0.296182 Eh
Thermal correction to Gibbs Free Energy 0.234229 Eh
Sum of electronic and zero-point Energies -919.487063 Eh
Sum of electronic and thermal Energies -919.470138 Eh
Sum of electronic and thermal Enthalpies -919.469194 Eh
Sum of electronic and thermal Free Energies -919.531147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8535 -3.4427 1.6753 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9900 -112.6156 -132.7269 13.0985 0.6460 -3.9506

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