GENERAL INFO

Title: 000276130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O
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: -848.166738927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1169 0.5127 -1.6034 2.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0485 -118.5225 -117.0331 -0.4197 -0.1387 -0.9453

JOB |

Energies

Energy Value Units
SCF Done: -848.166730339 Eh
Zero-point correction 0.342124 Eh
Thermal correction to Energy 0.358520 Eh
Thermal correction to Enthalpy 0.359464 Eh
Thermal correction to Gibbs Free Energy 0.297306 Eh
Sum of electronic and zero-point Energies -847.824606 Eh
Sum of electronic and thermal Energies -847.808210 Eh
Sum of electronic and thermal Enthalpies -847.807266 Eh
Sum of electronic and thermal Free Energies -847.869424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0640 -0.4766 1.6495 2.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2397 -118.5527 -117.0537 0.5205 -0.0403 -0.8681

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