GENERAL INFO

Title: 000005558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -78.7593318407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -1.0902 1.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4140 -51.4153 -50.1880 -0.0012 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -78.7593315278 Eh
Zero-point correction 0.017313 Eh
Thermal correction to Energy 0.022591 Eh
Thermal correction to Enthalpy 0.023535 Eh
Thermal correction to Gibbs Free Energy -0.015448 Eh
Sum of electronic and zero-point Energies -78.742019 Eh
Sum of electronic and thermal Energies -78.736741 Eh
Sum of electronic and thermal Enthalpies -78.735797 Eh
Sum of electronic and thermal Free Energies -78.774780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 1.0902 1.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4130 -51.4163 -49.9597 0.0002 -0.0006 -0.0005

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