GENERAL INFO

Title: 000237686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.780057617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2016 0.6676 -1.2073 1.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9566 -115.8385 -119.4100 -5.7610 2.1813 -4.6586

JOB |

Energies

Energy Value Units
SCF Done: -883.780054094 Eh
Zero-point correction 0.299699 Eh
Thermal correction to Energy 0.317139 Eh
Thermal correction to Enthalpy 0.318083 Eh
Thermal correction to Gibbs Free Energy 0.253604 Eh
Sum of electronic and zero-point Energies -883.480355 Eh
Sum of electronic and thermal Energies -883.462915 Eh
Sum of electronic and thermal Enthalpies -883.461971 Eh
Sum of electronic and thermal Free Energies -883.526450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 0.6026 1.2319 1.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0856 -116.4623 -118.7981 5.4415 2.2412 4.9737

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