GENERAL INFO

Title: 000260004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrFO
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: -536.740254659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 1.6964 0.2092 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9248 -72.6388 -81.6957 -7.4038 -1.1297 1.0755

JOB |

Energies

Energy Value Units
SCF Done: -536.740231080 Eh
Zero-point correction 0.168497 Eh
Thermal correction to Energy 0.180541 Eh
Thermal correction to Enthalpy 0.181486 Eh
Thermal correction to Gibbs Free Energy 0.127172 Eh
Sum of electronic and zero-point Energies -536.571734 Eh
Sum of electronic and thermal Energies -536.559690 Eh
Sum of electronic and thermal Enthalpies -536.558745 Eh
Sum of electronic and thermal Free Energies -536.613059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5703 -1.7163 0.0145 1.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8174 -72.3107 -81.8198 -4.4904 0.0022 -0.0236

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