GENERAL INFO

Title: 000251619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154870
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: -629.052598004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9507 -1.0046 -0.9547 3.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7506 -105.7183 -97.6765 -6.7219 1.5276 -0.1746

JOB |

Energies

Energy Value Units
SCF Done: -629.052563067 Eh
Zero-point correction 0.227400 Eh
Thermal correction to Energy 0.241854 Eh
Thermal correction to Enthalpy 0.242798 Eh
Thermal correction to Gibbs Free Energy 0.183729 Eh
Sum of electronic and zero-point Energies -628.825163 Eh
Sum of electronic and thermal Energies -628.810709 Eh
Sum of electronic and thermal Enthalpies -628.809765 Eh
Sum of electronic and thermal Free Energies -628.868834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1173 -0.3561 -0.8864 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0881 -98.8773 -97.7257 -6.7532 -2.2814 0.1469

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