GENERAL INFO

Title: 000187167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 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: -956.678924490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4737 5.7937 0.0001 6.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3829 -122.6106 -135.8916 -7.8656 0.0090 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -956.678924501 Eh
Zero-point correction 0.262794 Eh
Thermal correction to Energy 0.279173 Eh
Thermal correction to Enthalpy 0.280118 Eh
Thermal correction to Gibbs Free Energy 0.219145 Eh
Sum of electronic and zero-point Energies -956.416130 Eh
Sum of electronic and thermal Energies -956.399751 Eh
Sum of electronic and thermal Enthalpies -956.398807 Eh
Sum of electronic and thermal Free Energies -956.459780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3725 5.8533 0.0001 6.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3909 -122.4324 -135.8908 -8.1449 0.0091 -0.0031

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