GENERAL INFO

Title: 000001552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 2 Cl 2
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: -1336.81674410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2259 0.6492 0.2786 0.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0531 -132.5894 -116.6333 -4.2943 4.9658 3.1263

JOB |

Energies

Energy Value Units
SCF Done: -1336.81670127 Eh
Zero-point correction 0.235827 Eh
Thermal correction to Energy 0.254123 Eh
Thermal correction to Enthalpy 0.255067 Eh
Thermal correction to Gibbs Free Energy 0.185880 Eh
Sum of electronic and zero-point Energies -1336.580874 Eh
Sum of electronic and thermal Energies -1336.562579 Eh
Sum of electronic and thermal Enthalpies -1336.561634 Eh
Sum of electronic and thermal Free Energies -1336.630821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 -0.6297 0.2860 0.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2225 -133.2512 -114.2017 -5.4869 -5.3403 -0.5703

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