GENERAL INFO

Title: 000285614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO
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: -567.832796458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8472 -2.2440 -1.5652 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4770 -102.7626 -93.5442 -6.4032 -6.7682 3.9812

JOB |

Energies

Energy Value Units
SCF Done: -567.832845009 Eh
Zero-point correction 0.183704 Eh
Thermal correction to Energy 0.196009 Eh
Thermal correction to Enthalpy 0.196953 Eh
Thermal correction to Gibbs Free Energy 0.143823 Eh
Sum of electronic and zero-point Energies -567.649141 Eh
Sum of electronic and thermal Energies -567.636836 Eh
Sum of electronic and thermal Enthalpies -567.635892 Eh
Sum of electronic and thermal Free Energies -567.689022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0692 -3.9570 1.5321 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1481 -103.1514 -91.3341 -10.1971 -6.8510 1.5152

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