GENERAL INFO

Title: 000137279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -129.242754247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4185 0.0002 0.0009 1.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8564 -33.4986 -33.4984 -0.0005 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -129.242754197 Eh
Zero-point correction 0.046127 Eh
Thermal correction to Energy 0.051329 Eh
Thermal correction to Enthalpy 0.052273 Eh
Thermal correction to Gibbs Free Energy 0.017564 Eh
Sum of electronic and zero-point Energies -129.196627 Eh
Sum of electronic and thermal Energies -129.191425 Eh
Sum of electronic and thermal Enthalpies -129.190481 Eh
Sum of electronic and thermal Free Energies -129.225190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3853 0.0631 0.2975 1.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2840 -33.4757 -32.9824 -0.5046 -2.4058 0.1082

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