GENERAL INFO

Title: 000265880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O
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: -810.160105218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -2.3542 2.5878 3.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9740 -119.7714 -120.6116 -5.2521 10.0758 0.1646

JOB |

Energies

Energy Value Units
SCF Done: -810.160139710 Eh
Zero-point correction 0.335876 Eh
Thermal correction to Energy 0.352922 Eh
Thermal correction to Enthalpy 0.353866 Eh
Thermal correction to Gibbs Free Energy 0.289885 Eh
Sum of electronic and zero-point Energies -809.824263 Eh
Sum of electronic and thermal Energies -809.807218 Eh
Sum of electronic and thermal Enthalpies -809.806274 Eh
Sum of electronic and thermal Free Energies -809.870254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7822 -3.4469 0.6781 3.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4078 -120.4500 -119.9927 -10.7185 4.6775 0.0062

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