GENERAL INFO

Title: 000275572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrNO
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: -684.331550843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7916 2.4257 2.4633 4.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1388 -107.7024 -107.0030 -1.1639 1.6345 4.9661

JOB |

Energies

Energy Value Units
SCF Done: -684.331582479 Eh
Zero-point correction 0.246058 Eh
Thermal correction to Energy 0.260569 Eh
Thermal correction to Enthalpy 0.261513 Eh
Thermal correction to Gibbs Free Energy 0.201304 Eh
Sum of electronic and zero-point Energies -684.085525 Eh
Sum of electronic and thermal Energies -684.071014 Eh
Sum of electronic and thermal Enthalpies -684.070070 Eh
Sum of electronic and thermal Free Energies -684.130278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8105 3.3659 -0.7195 4.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2425 -102.6162 -112.1251 -3.1473 3.0760 -2.4186

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