GENERAL INFO

Title: 000223492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131769
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: -629.067837228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2033 -0.7216 0.4533 4.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9680 -89.6908 -106.3213 9.9290 6.1351 2.0540

JOB |

Energies

Energy Value Units
SCF Done: -629.067811737 Eh
Zero-point correction 0.226648 Eh
Thermal correction to Energy 0.241652 Eh
Thermal correction to Enthalpy 0.242596 Eh
Thermal correction to Gibbs Free Energy 0.181459 Eh
Sum of electronic and zero-point Energies -628.841164 Eh
Sum of electronic and thermal Energies -628.826160 Eh
Sum of electronic and thermal Enthalpies -628.825215 Eh
Sum of electronic and thermal Free Energies -628.886352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2275 -0.7034 0.1623 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5570 -89.3330 -105.5045 10.8885 2.6082 -0.9609

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