GENERAL INFO

Title: 000097901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 1
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: -883.865054095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3558 3.1660 -0.1230 3.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4049 -119.6035 -135.1536 13.5558 -1.2853 -5.0343

JOB |

Energies

Energy Value Units
SCF Done: -883.864963979 Eh
Zero-point correction 0.300038 Eh
Thermal correction to Energy 0.317209 Eh
Thermal correction to Enthalpy 0.318153 Eh
Thermal correction to Gibbs Free Energy 0.252771 Eh
Sum of electronic and zero-point Energies -883.564926 Eh
Sum of electronic and thermal Energies -883.547755 Eh
Sum of electronic and thermal Enthalpies -883.546811 Eh
Sum of electronic and thermal Free Energies -883.612193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 3.1678 0.3277 3.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1401 -118.7886 -136.2642 13.4791 0.9050 -2.4633

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