GENERAL INFO

Title: 000239083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.978673718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0420 -0.8144 1.3592 2.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1244 -120.2453 -122.8921 5.7958 -7.8532 2.6458

JOB |

Energies

Energy Value Units
SCF Done: -920.978675694 Eh
Zero-point correction 0.299280 Eh
Thermal correction to Energy 0.317524 Eh
Thermal correction to Enthalpy 0.318468 Eh
Thermal correction to Gibbs Free Energy 0.249794 Eh
Sum of electronic and zero-point Energies -920.679396 Eh
Sum of electronic and thermal Energies -920.661152 Eh
Sum of electronic and thermal Enthalpies -920.660208 Eh
Sum of electronic and thermal Free Energies -920.728881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0308 -0.8416 -1.3597 2.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6974 -120.3802 -122.9073 -5.8484 -7.6955 -2.7528

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