GENERAL INFO

Title: 000287177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Br
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: -552.645083141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -2.1756 -0.4560 2.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1939 -97.7922 -87.5524 7.2727 -1.6015 2.4169

JOB |

Energies

Energy Value Units
SCF Done: -552.645082071 Eh
Zero-point correction 0.202364 Eh
Thermal correction to Energy 0.213551 Eh
Thermal correction to Enthalpy 0.214495 Eh
Thermal correction to Gibbs Free Energy 0.164267 Eh
Sum of electronic and zero-point Energies -552.442718 Eh
Sum of electronic and thermal Energies -552.431531 Eh
Sum of electronic and thermal Enthalpies -552.430587 Eh
Sum of electronic and thermal Free Energies -552.480815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6635 -1.4505 -0.2673 2.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0136 -89.3613 -88.2535 -1.5333 -4.6257 0.4731

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