GENERAL INFO

Title: 000051316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -959.059217725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 -1.2522 -0.7504 1.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7884 -125.9346 -136.3075 -3.4684 0.9923 -2.3811

JOB |

Energies

Energy Value Units
SCF Done: -959.059233239 Eh
Zero-point correction 0.306637 Eh
Thermal correction to Energy 0.324985 Eh
Thermal correction to Enthalpy 0.325929 Eh
Thermal correction to Gibbs Free Energy 0.259477 Eh
Sum of electronic and zero-point Energies -958.752596 Eh
Sum of electronic and thermal Energies -958.734248 Eh
Sum of electronic and thermal Enthalpies -958.733304 Eh
Sum of electronic and thermal Free Energies -958.799756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 -1.0846 0.7485 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3466 -123.0611 -136.3979 6.3971 -0.0600 2.2586

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