GENERAL INFO

Title: 000016091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -288.731976809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5307 -2.7515 0.8370 2.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9623 -66.4317 -61.1971 5.2224 -0.8352 0.8322

JOB |

Energies

Energy Value Units
SCF Done: -288.731910680 Eh
Zero-point correction 0.204305 Eh
Thermal correction to Energy 0.215407 Eh
Thermal correction to Enthalpy 0.216351 Eh
Thermal correction to Gibbs Free Energy 0.165749 Eh
Sum of electronic and zero-point Energies -288.527605 Eh
Sum of electronic and thermal Energies -288.516503 Eh
Sum of electronic and thermal Enthalpies -288.515559 Eh
Sum of electronic and thermal Free Energies -288.566161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5449 2.4066 0.6111 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2438 -60.1676 -61.0286 3.1589 0.0368 0.2165

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