GENERAL INFO

Title: 000188469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -782.682009983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3178 3.0823 2.7428 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1373 -126.3885 -112.3343 7.6682 -6.2140 9.5840

JOB |

Energies

Energy Value Units
SCF Done: -782.681910902 Eh
Zero-point correction 0.286838 Eh
Thermal correction to Energy 0.305630 Eh
Thermal correction to Enthalpy 0.306574 Eh
Thermal correction to Gibbs Free Energy 0.235787 Eh
Sum of electronic and zero-point Energies -782.395073 Eh
Sum of electronic and thermal Energies -782.376281 Eh
Sum of electronic and thermal Enthalpies -782.375337 Eh
Sum of electronic and thermal Free Energies -782.446124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8763 -2.4503 -2.8503 4.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3363 -120.8646 -112.2773 -7.5001 8.1710 9.1525

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