GENERAL INFO

Title: 000149443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.237463432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 -0.2174 -0.0584 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3384 -118.1887 -137.2401 0.6304 -0.1036 -4.0026

JOB |

Energies

Energy Value Units
SCF Done: -960.237465023 Eh
Zero-point correction 0.328486 Eh
Thermal correction to Energy 0.346588 Eh
Thermal correction to Enthalpy 0.347533 Eh
Thermal correction to Gibbs Free Energy 0.284101 Eh
Sum of electronic and zero-point Energies -959.908979 Eh
Sum of electronic and thermal Energies -959.890877 Eh
Sum of electronic and thermal Enthalpies -959.889932 Eh
Sum of electronic and thermal Free Energies -959.953364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0500 -0.1588 0.0991 3.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3736 -118.1818 -137.2238 0.0362 0.1201 4.0614

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