GENERAL INFO

Title: 000016090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10968
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: -288.732794111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5285 -1.8037 0.2775 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1108 -62.4690 -60.9231 -5.7077 0.2614 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -288.732758728 Eh
Zero-point correction 0.204142 Eh
Thermal correction to Energy 0.215332 Eh
Thermal correction to Enthalpy 0.216276 Eh
Thermal correction to Gibbs Free Energy 0.165281 Eh
Sum of electronic and zero-point Energies -288.528617 Eh
Sum of electronic and thermal Energies -288.517427 Eh
Sum of electronic and thermal Enthalpies -288.516482 Eh
Sum of electronic and thermal Free Energies -288.567478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7169 1.5047 -0.2791 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4409 -60.6807 -60.9184 2.1746 0.0520 -0.0124

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