GENERAL INFO

Title: 000284110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2
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: -885.276348307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0920 2.4867 0.3843 2.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5467 -125.8895 -131.0586 2.5195 0.6972 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -885.276328680 Eh
Zero-point correction 0.334776 Eh
Thermal correction to Energy 0.355304 Eh
Thermal correction to Enthalpy 0.356248 Eh
Thermal correction to Gibbs Free Energy 0.282579 Eh
Sum of electronic and zero-point Energies -884.941553 Eh
Sum of electronic and thermal Energies -884.921025 Eh
Sum of electronic and thermal Enthalpies -884.920081 Eh
Sum of electronic and thermal Free Energies -884.993750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -2.5160 0.0147 2.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5323 -126.0484 -131.1697 -2.3031 -0.0672 0.1735

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