GENERAL INFO

Title: 000223488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131772
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: -629.052705869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2513 -0.0499 0.1531 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0394 -106.2423 -97.5116 -3.3533 6.7012 -6.7184

JOB |

Energies

Energy Value Units
SCF Done: -629.052693898 Eh
Zero-point correction 0.226646 Eh
Thermal correction to Energy 0.241699 Eh
Thermal correction to Enthalpy 0.242644 Eh
Thermal correction to Gibbs Free Energy 0.180669 Eh
Sum of electronic and zero-point Energies -628.826048 Eh
Sum of electronic and thermal Energies -628.810994 Eh
Sum of electronic and thermal Enthalpies -628.810050 Eh
Sum of electronic and thermal Free Energies -628.872025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2500 -0.1683 0.0167 2.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8467 -91.9893 -109.8835 5.5768 0.0144 -0.0143

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