GENERAL INFO

Title: 000285911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Br3
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: -505.757589303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.3933 0.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6260 -115.6319 -121.3958 -0.0043 0.0059 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -505.757585176 Eh
Zero-point correction 0.235177 Eh
Thermal correction to Energy 0.252930 Eh
Thermal correction to Enthalpy 0.253874 Eh
Thermal correction to Gibbs Free Energy 0.187307 Eh
Sum of electronic and zero-point Energies -505.522408 Eh
Sum of electronic and thermal Energies -505.504655 Eh
Sum of electronic and thermal Enthalpies -505.503711 Eh
Sum of electronic and thermal Free Energies -505.570278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.3934 0.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6248 -115.6333 -121.3328 0.0024 0.0036 -0.0205

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