GENERAL INFO

Title: 000262366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Br2O2
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: -715.798394186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 -0.3548 0.3536 0.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5837 -121.2342 -124.9372 -19.4284 -3.9254 4.8496

JOB |

Energies

Energy Value Units
SCF Done: -715.798404584 Eh
Zero-point correction 0.199236 Eh
Thermal correction to Energy 0.215734 Eh
Thermal correction to Enthalpy 0.216678 Eh
Thermal correction to Gibbs Free Energy 0.149389 Eh
Sum of electronic and zero-point Energies -715.599169 Eh
Sum of electronic and thermal Energies -715.582671 Eh
Sum of electronic and thermal Enthalpies -715.581726 Eh
Sum of electronic and thermal Free Energies -715.649016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 -0.0035 0.4905 0.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8574 -114.9901 -124.5603 -15.1366 9.9956 -4.9079

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