GENERAL INFO

Title: 000078889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -1485.45029074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0758 0.4377 -0.2559 0.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0711 -152.3503 -124.0287 1.0462 4.4108 1.1171

JOB |

Energies

Energy Value Units
SCF Done: -1485.45029618 Eh
Zero-point correction 0.195029 Eh
Thermal correction to Energy 0.212380 Eh
Thermal correction to Enthalpy 0.213325 Eh
Thermal correction to Gibbs Free Energy 0.144753 Eh
Sum of electronic and zero-point Energies -1485.255267 Eh
Sum of electronic and thermal Energies -1485.237916 Eh
Sum of electronic and thermal Enthalpies -1485.236972 Eh
Sum of electronic and thermal Free Energies -1485.305543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0692 -0.4360 0.2598 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2963 -152.6165 -123.7693 -1.0554 -3.6318 1.3203

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