GENERAL INFO

Title: 000269541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO
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: -570.157278276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6043 -5.2255 1.2653 5.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3843 -96.7623 -95.8785 4.0837 -0.5595 -1.3130

JOB |

Energies

Energy Value Units
SCF Done: -570.157283954 Eh
Zero-point correction 0.224157 Eh
Thermal correction to Energy 0.238840 Eh
Thermal correction to Enthalpy 0.239784 Eh
Thermal correction to Gibbs Free Energy 0.181015 Eh
Sum of electronic and zero-point Energies -569.933127 Eh
Sum of electronic and thermal Energies -569.918444 Eh
Sum of electronic and thermal Enthalpies -569.917500 Eh
Sum of electronic and thermal Free Energies -569.976269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9731 5.3205 0.1216 5.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3422 -93.4979 -96.5260 -5.7652 -0.7097 -1.7378

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