GENERAL INFO

Title: 000223153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.244070412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -1.5172 -1.4020 2.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0356 -121.8957 -130.3711 3.1537 4.5220 -5.9873

JOB |

Energies

Energy Value Units
SCF Done: -886.244078491 Eh
Zero-point correction 0.345063 Eh
Thermal correction to Energy 0.363945 Eh
Thermal correction to Enthalpy 0.364889 Eh
Thermal correction to Gibbs Free Energy 0.297565 Eh
Sum of electronic and zero-point Energies -885.899015 Eh
Sum of electronic and thermal Energies -885.880133 Eh
Sum of electronic and thermal Enthalpies -885.879189 Eh
Sum of electronic and thermal Free Energies -885.946513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 1.3329 1.5716 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7982 -120.1013 -132.2487 -2.3140 -4.4952 -4.4510

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