GENERAL INFO

Title: 000134180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Br 1 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: -821.960093602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8346 2.5354 0.5164 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2849 -144.4796 -115.8182 2.8056 -22.7783 -1.3805

JOB |

Energies

Energy Value Units
SCF Done: -821.960043458 Eh
Zero-point correction 0.314428 Eh
Thermal correction to Energy 0.334499 Eh
Thermal correction to Enthalpy 0.335443 Eh
Thermal correction to Gibbs Free Energy 0.262747 Eh
Sum of electronic and zero-point Energies -821.645615 Eh
Sum of electronic and thermal Energies -821.625544 Eh
Sum of electronic and thermal Enthalpies -821.624600 Eh
Sum of electronic and thermal Free Energies -821.697296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 -2.5248 0.3346 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8758 -141.6787 -116.0505 1.5692 22.9850 0.2285

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