GENERAL INFO

Title: 000008140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -327.980181829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7564 -1.1309 0.0270 2.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6358 -68.1884 -67.2236 4.3572 -0.1431 0.0266

JOB |

Energies

Energy Value Units
SCF Done: -327.980194969 Eh
Zero-point correction 0.232644 Eh
Thermal correction to Energy 0.245140 Eh
Thermal correction to Enthalpy 0.246084 Eh
Thermal correction to Gibbs Free Energy 0.191428 Eh
Sum of electronic and zero-point Energies -327.747551 Eh
Sum of electronic and thermal Energies -327.735055 Eh
Sum of electronic and thermal Enthalpies -327.734111 Eh
Sum of electronic and thermal Free Energies -327.788767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7972 1.0262 -0.0016 2.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8671 -67.7056 -67.2228 -1.8050 0.0022 -0.0039

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