GENERAL INFO

Title: 000225532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134556
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: -629.065800030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 1.1512 -1.1508 1.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8282 -97.2104 -102.6186 -11.7790 -0.9568 3.3351

JOB |

Energies

Energy Value Units
SCF Done: -629.065758407 Eh
Zero-point correction 0.226299 Eh
Thermal correction to Energy 0.240515 Eh
Thermal correction to Enthalpy 0.241459 Eh
Thermal correction to Gibbs Free Energy 0.183594 Eh
Sum of electronic and zero-point Energies -628.839459 Eh
Sum of electronic and thermal Energies -628.825243 Eh
Sum of electronic and thermal Enthalpies -628.824299 Eh
Sum of electronic and thermal Free Energies -628.882164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 1.4518 0.5072 1.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4305 -98.4629 -100.7742 10.7338 -3.2549 -1.9912

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