GENERAL INFO

Title: 000185205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -779.135371872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 3.8246 -0.0007 3.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0131 -127.4683 -114.5307 14.0265 -0.0004 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -779.135369908 Eh
Zero-point correction 0.220262 Eh
Thermal correction to Energy 0.235501 Eh
Thermal correction to Enthalpy 0.236445 Eh
Thermal correction to Gibbs Free Energy 0.176527 Eh
Sum of electronic and zero-point Energies -778.915108 Eh
Sum of electronic and thermal Energies -778.899869 Eh
Sum of electronic and thermal Enthalpies -778.898925 Eh
Sum of electronic and thermal Free Energies -778.958843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 -3.7687 -0.0025 3.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8739 -124.6511 -114.5280 -19.7393 -0.0157 -0.0171

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