GENERAL INFO

Title: 000222845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.475587985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4187 -2.8744 0.7146 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1886 -115.0557 -126.4573 -2.6193 5.6536 1.5814

JOB |

Energies

Energy Value Units
SCF Done: -886.475587909 Eh
Zero-point correction 0.360915 Eh
Thermal correction to Energy 0.379495 Eh
Thermal correction to Enthalpy 0.380439 Eh
Thermal correction to Gibbs Free Energy 0.315507 Eh
Sum of electronic and zero-point Energies -886.114673 Eh
Sum of electronic and thermal Energies -886.096093 Eh
Sum of electronic and thermal Enthalpies -886.095149 Eh
Sum of electronic and thermal Free Energies -886.160081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3898 -2.8879 0.7175 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9413 -114.8967 -126.5077 -2.6780 5.6697 1.6559

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