GENERAL INFO

Title: 000264452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Br
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: -668.097913189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7419 -0.2505 1.8392 1.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9980 -106.3082 -114.9961 -2.5384 1.1421 1.2096

JOB |

Energies

Energy Value Units
SCF Done: -668.097931155 Eh
Zero-point correction 0.242477 Eh
Thermal correction to Energy 0.257010 Eh
Thermal correction to Enthalpy 0.257954 Eh
Thermal correction to Gibbs Free Energy 0.198510 Eh
Sum of electronic and zero-point Energies -667.855454 Eh
Sum of electronic and thermal Energies -667.840921 Eh
Sum of electronic and thermal Enthalpies -667.839977 Eh
Sum of electronic and thermal Free Energies -667.899421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 1.2840 -0.9300 1.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7380 -109.9393 -109.7348 3.0519 0.4540 2.8378

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