GENERAL INFO

Title: 000075907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -326.755269057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3170 -1.9022 -0.3160 3.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6596 -66.4599 -64.7477 5.7751 0.7049 0.0805

JOB |

Energies

Energy Value Units
SCF Done: -326.755185120 Eh
Zero-point correction 0.209215 Eh
Thermal correction to Energy 0.221175 Eh
Thermal correction to Enthalpy 0.222119 Eh
Thermal correction to Gibbs Free Energy 0.167691 Eh
Sum of electronic and zero-point Energies -326.545970 Eh
Sum of electronic and thermal Energies -326.534011 Eh
Sum of electronic and thermal Enthalpies -326.533066 Eh
Sum of electronic and thermal Free Energies -326.587494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4898 -1.6701 0.3156 3.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4173 -65.1009 -64.7339 -1.0029 0.1554 -0.2198

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