GENERAL INFO

Title: 000262264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrClO2
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: -1162.39133544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3434 1.6880 -1.9359 4.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0923 -128.9378 -110.3606 12.5031 -5.8540 4.1455

JOB |

Energies

Energy Value Units
SCF Done: -1162.39129683 Eh
Zero-point correction 0.199027 Eh
Thermal correction to Energy 0.215596 Eh
Thermal correction to Enthalpy 0.216540 Eh
Thermal correction to Gibbs Free Energy 0.149950 Eh
Sum of electronic and zero-point Energies -1162.192270 Eh
Sum of electronic and thermal Energies -1162.175701 Eh
Sum of electronic and thermal Enthalpies -1162.174757 Eh
Sum of electronic and thermal Free Energies -1162.241347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3998 -0.5562 -2.4302 4.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9843 -112.5032 -125.5337 4.4570 -11.5149 8.4495

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