GENERAL INFO

Title: 000232085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.249588617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8495 -0.4823 0.5154 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5152 -121.6770 -126.2500 -0.8693 3.1342 0.9627

JOB |

Energies

Energy Value Units
SCF Done: -886.249409618 Eh
Zero-point correction 0.343314 Eh
Thermal correction to Energy 0.362816 Eh
Thermal correction to Enthalpy 0.363760 Eh
Thermal correction to Gibbs Free Energy 0.295749 Eh
Sum of electronic and zero-point Energies -885.906096 Eh
Sum of electronic and thermal Energies -885.886594 Eh
Sum of electronic and thermal Enthalpies -885.885650 Eh
Sum of electronic and thermal Free Energies -885.953661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9233 0.0960 -0.4574 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1881 -121.2639 -125.9877 0.9573 -3.4343 -0.0314

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