GENERAL INFO

Title: 000095431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -287.544066699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5640 -1.3446 -1.8964 2.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4489 -61.2958 -59.1211 3.2059 3.4227 -1.5370

JOB |

Energies

Energy Value Units
SCF Done: -287.544208702 Eh
Zero-point correction 0.185008 Eh
Thermal correction to Energy 0.193582 Eh
Thermal correction to Enthalpy 0.194527 Eh
Thermal correction to Gibbs Free Energy 0.151007 Eh
Sum of electronic and zero-point Energies -287.359200 Eh
Sum of electronic and thermal Energies -287.350626 Eh
Sum of electronic and thermal Enthalpies -287.349682 Eh
Sum of electronic and thermal Free Energies -287.393202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2972 0.9808 1.2690 2.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9777 -59.2036 -57.5799 -0.6789 -0.3157 0.6966

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