GENERAL INFO

Title: 000223551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131716
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: -629.050179804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -1.4265 -1.3421 2.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8632 -104.1822 -99.7668 -5.1689 1.4407 0.9579

JOB |

Energies

Energy Value Units
SCF Done: -629.050185548 Eh
Zero-point correction 0.226767 Eh
Thermal correction to Energy 0.241726 Eh
Thermal correction to Enthalpy 0.242670 Eh
Thermal correction to Gibbs Free Energy 0.180835 Eh
Sum of electronic and zero-point Energies -628.823419 Eh
Sum of electronic and thermal Energies -628.808460 Eh
Sum of electronic and thermal Enthalpies -628.807516 Eh
Sum of electronic and thermal Free Energies -628.869350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7850 -1.6956 -1.1259 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5241 -101.0451 -100.2736 -6.5375 2.5435 1.9374

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