GENERAL INFO

Title: 000190186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -884.118865254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1922 -1.2705 0.7099 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7412 -101.8299 -130.9808 7.3275 3.3520 -2.3326

JOB |

Energies

Energy Value Units
SCF Done: -884.118806837 Eh
Zero-point correction 0.316573 Eh
Thermal correction to Energy 0.334184 Eh
Thermal correction to Enthalpy 0.335129 Eh
Thermal correction to Gibbs Free Energy 0.272204 Eh
Sum of electronic and zero-point Energies -883.802234 Eh
Sum of electronic and thermal Energies -883.784622 Eh
Sum of electronic and thermal Enthalpies -883.783678 Eh
Sum of electronic and thermal Free Energies -883.846603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2320 -1.2435 0.7447 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3729 -102.5080 -130.7966 7.5888 3.2070 -3.1989

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