GENERAL INFO

Title: 000136381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -89.9776968503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2161 0.0005 0.0001 0.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9375 -27.5615 -27.5615 0.0022 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -89.9776968516 Eh
Zero-point correction 0.017980 Eh
Thermal correction to Energy 0.021703 Eh
Thermal correction to Enthalpy 0.022647 Eh
Thermal correction to Gibbs Free Energy -0.006283 Eh
Sum of electronic and zero-point Energies -89.959717 Eh
Sum of electronic and thermal Energies -89.955994 Eh
Sum of electronic and thermal Enthalpies -89.955050 Eh
Sum of electronic and thermal Free Energies -89.983980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2161 0.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5615 -27.5615 -18.5315 0.0000 0.0000 0.0000

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