GENERAL INFO

Title: 000107143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 3
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: -196.527627695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1395 -0.9389 -1.4678 3.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5833 -74.1611 -70.7442 -0.6372 -0.5326 -0.2265

JOB |

Energies

Energy Value Units
SCF Done: -196.527609514 Eh
Zero-point correction 0.101185 Eh
Thermal correction to Energy 0.110653 Eh
Thermal correction to Enthalpy 0.111597 Eh
Thermal correction to Gibbs Free Energy 0.063014 Eh
Sum of electronic and zero-point Energies -196.426425 Eh
Sum of electronic and thermal Energies -196.416957 Eh
Sum of electronic and thermal Enthalpies -196.416013 Eh
Sum of electronic and thermal Free Energies -196.464595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5047 1.7020 2.7809 3.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1050 -71.5306 -67.6662 2.9493 2.6618 1.6267

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