GENERAL INFO

Title: 000147240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1
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: -555.113141183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4823 -0.0992 0.0619 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8741 -90.9303 -101.9987 0.5013 0.5824 0.4514

JOB |

Energies

Energy Value Units
SCF Done: -555.113157642 Eh
Zero-point correction 0.248500 Eh
Thermal correction to Energy 0.261111 Eh
Thermal correction to Enthalpy 0.262055 Eh
Thermal correction to Gibbs Free Energy 0.208784 Eh
Sum of electronic and zero-point Energies -554.864658 Eh
Sum of electronic and thermal Energies -554.852047 Eh
Sum of electronic and thermal Enthalpies -554.851103 Eh
Sum of electronic and thermal Free Energies -554.904374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4814 -0.1404 -0.0113 3.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2626 -90.9253 -101.9913 -0.2769 0.4184 -0.3259

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