GENERAL INFO

Title: 000299470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188066
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: -886.273289607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8396 -1.9597 -0.8824 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6659 -128.3706 -122.8905 -3.4992 -1.6263 1.5160

JOB |

Energies

Energy Value Units
SCF Done: -886.273332091 Eh
Zero-point correction 0.344088 Eh
Thermal correction to Energy 0.363761 Eh
Thermal correction to Enthalpy 0.364705 Eh
Thermal correction to Gibbs Free Energy 0.295322 Eh
Sum of electronic and zero-point Energies -885.929244 Eh
Sum of electronic and thermal Energies -885.909571 Eh
Sum of electronic and thermal Enthalpies -885.908627 Eh
Sum of electronic and thermal Free Energies -885.978010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 1.8743 -0.9228 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0961 -128.7196 -122.8619 -3.3398 1.4328 -0.9508

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