GENERAL INFO

Title: 000257931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Br2O
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: -832.129296739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4222 0.0053 -0.5634 1.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8927 -149.2092 -142.5448 0.0281 1.9562 0.1436

JOB |

Energies

Energy Value Units
SCF Done: -832.129339675 Eh
Zero-point correction 0.246720 Eh
Thermal correction to Energy 0.264381 Eh
Thermal correction to Enthalpy 0.265325 Eh
Thermal correction to Gibbs Free Energy 0.199077 Eh
Sum of electronic and zero-point Energies -831.882620 Eh
Sum of electronic and thermal Energies -831.864959 Eh
Sum of electronic and thermal Enthalpies -831.864015 Eh
Sum of electronic and thermal Free Energies -831.930262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 1.4725 -0.4140 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2119 -140.5381 -142.0536 0.0305 -0.0240 1.3310

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