GENERAL INFO

Title: 000223490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO
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: -629.066614183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3275 0.9814 -0.7313 1.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9209 -101.7304 -103.2326 10.6282 1.2943 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -629.066593650 Eh
Zero-point correction 0.226648 Eh
Thermal correction to Energy 0.241595 Eh
Thermal correction to Enthalpy 0.242539 Eh
Thermal correction to Gibbs Free Energy 0.181985 Eh
Sum of electronic and zero-point Energies -628.839946 Eh
Sum of electronic and thermal Energies -628.824999 Eh
Sum of electronic and thermal Enthalpies -628.824055 Eh
Sum of electronic and thermal Free Energies -628.884609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3930 -1.1410 0.1331 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3244 -100.9516 -102.6345 -9.0192 -4.4066 0.6779

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