GENERAL INFO

Title: 000134838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -157.279729032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0411 -0.0846 -1.3614 1.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7716 -65.1534 -63.0481 -1.3937 -0.0589 0.2057

JOB |

Energies

Energy Value Units
SCF Done: -157.279720453 Eh
Zero-point correction 0.074010 Eh
Thermal correction to Energy 0.082011 Eh
Thermal correction to Enthalpy 0.082955 Eh
Thermal correction to Gibbs Free Energy 0.036889 Eh
Sum of electronic and zero-point Energies -157.205710 Eh
Sum of electronic and thermal Energies -157.197709 Eh
Sum of electronic and thermal Enthalpies -157.196765 Eh
Sum of electronic and thermal Free Energies -157.242832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 0.0446 1.3634 1.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8589 -65.0643 -62.7585 0.9927 0.3025 0.1458

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