GENERAL INFO

Title: 000256062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO3
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: -776.976908858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5829 -1.1006 -3.2134 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2299 -102.8066 -116.7898 4.4579 8.4438 -2.5726

JOB |

Energies

Energy Value Units
SCF Done: -776.976863582 Eh
Zero-point correction 0.190430 Eh
Thermal correction to Energy 0.206063 Eh
Thermal correction to Enthalpy 0.207008 Eh
Thermal correction to Gibbs Free Energy 0.144364 Eh
Sum of electronic and zero-point Energies -776.786433 Eh
Sum of electronic and thermal Energies -776.770800 Eh
Sum of electronic and thermal Enthalpies -776.769856 Eh
Sum of electronic and thermal Free Energies -776.832499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1910 1.8791 -3.1433 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5924 -107.0148 -111.9539 -4.9590 13.1135 6.1698

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