GENERAL INFO

Title: 000167750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -920.972358820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9680 2.6202 0.0416 3.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4333 -122.6324 -131.7763 -4.7387 -0.5968 -0.5500

JOB |

Energies

Energy Value Units
SCF Done: -920.972357081 Eh
Zero-point correction 0.300235 Eh
Thermal correction to Energy 0.318019 Eh
Thermal correction to Enthalpy 0.318963 Eh
Thermal correction to Gibbs Free Energy 0.255396 Eh
Sum of electronic and zero-point Energies -920.672122 Eh
Sum of electronic and thermal Energies -920.654338 Eh
Sum of electronic and thermal Enthalpies -920.653394 Eh
Sum of electronic and thermal Free Energies -920.716961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0643 -2.5076 -0.0231 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8505 -122.1710 -131.7656 5.3690 0.4225 -0.6586

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