GENERAL INFO

Title: 000007960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -248.291406702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1044 0.0000 -1.9520 2.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7460 -52.6956 -52.6085 -0.0001 -2.9800 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -248.291296897 Eh
Zero-point correction 0.157548 Eh
Thermal correction to Energy 0.164675 Eh
Thermal correction to Enthalpy 0.165619 Eh
Thermal correction to Gibbs Free Energy 0.125246 Eh
Sum of electronic and zero-point Energies -248.133749 Eh
Sum of electronic and thermal Energies -248.126622 Eh
Sum of electronic and thermal Enthalpies -248.125678 Eh
Sum of electronic and thermal Free Energies -248.166051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5539 0.0000 1.3102 2.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8699 -52.6977 -51.1283 0.0000 0.4433 0.0000

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