GENERAL INFO

Title: 000077364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2
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: -885.216903631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3010 -0.0022 0.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7587 -111.9673 -122.7559 -0.1280 1.4887 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -885.216944966 Eh
Zero-point correction 0.332176 Eh
Thermal correction to Energy 0.352648 Eh
Thermal correction to Enthalpy 0.353592 Eh
Thermal correction to Gibbs Free Energy 0.281610 Eh
Sum of electronic and zero-point Energies -884.884769 Eh
Sum of electronic and thermal Energies -884.864297 Eh
Sum of electronic and thermal Enthalpies -884.863353 Eh
Sum of electronic and thermal Free Energies -884.935335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.3011 0.0019 0.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8422 -111.9725 -122.6728 -0.0025 -0.8951 0.0068

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