GENERAL INFO

Title: 000224112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14BrNO
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: -760.480403226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2361 1.7353 -0.0618 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2851 -125.0978 -125.5533 11.0035 1.3997 0.1903

JOB |

Energies

Energy Value Units
SCF Done: -760.480356605 Eh
Zero-point correction 0.256151 Eh
Thermal correction to Energy 0.273352 Eh
Thermal correction to Enthalpy 0.274296 Eh
Thermal correction to Gibbs Free Energy 0.209181 Eh
Sum of electronic and zero-point Energies -760.224206 Eh
Sum of electronic and thermal Energies -760.207005 Eh
Sum of electronic and thermal Enthalpies -760.206060 Eh
Sum of electronic and thermal Free Energies -760.271176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4437 -1.4286 0.0082 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0151 -122.8864 -125.5452 17.3687 -1.6700 -0.4243

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