GENERAL INFO

Title: 000158118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -823.120397046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9905 -1.1899 -1.3374 2.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6566 -118.6736 -132.4939 6.0883 -2.4929 3.5573

JOB |

Energies

Energy Value Units
SCF Done: -823.120341076 Eh
Zero-point correction 0.332808 Eh
Thermal correction to Energy 0.354142 Eh
Thermal correction to Enthalpy 0.355087 Eh
Thermal correction to Gibbs Free Energy 0.279133 Eh
Sum of electronic and zero-point Energies -822.787533 Eh
Sum of electronic and thermal Energies -822.766199 Eh
Sum of electronic and thermal Enthalpies -822.765254 Eh
Sum of electronic and thermal Free Energies -822.841208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8780 -1.5369 -1.1312 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3827 -117.4817 -133.2752 3.8206 -4.8472 -0.3256

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