GENERAL INFO

Title: 000290948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O2
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: -884.084643809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0041 -2.0198 -1.3978 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0179 -110.3449 -127.0572 -7.8374 -7.4980 -1.3825

JOB |

Energies

Energy Value Units
SCF Done: -884.084645525 Eh
Zero-point correction 0.316245 Eh
Thermal correction to Energy 0.333865 Eh
Thermal correction to Enthalpy 0.334809 Eh
Thermal correction to Gibbs Free Energy 0.270297 Eh
Sum of electronic and zero-point Energies -883.768401 Eh
Sum of electronic and thermal Energies -883.750781 Eh
Sum of electronic and thermal Enthalpies -883.749837 Eh
Sum of electronic and thermal Free Energies -883.814348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0019 2.0030 1.4233 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7610 -110.2211 -127.1723 7.4873 7.4451 -1.2082

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