GENERAL INFO

Title: 000282648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO2
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: -796.388062386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3020 1.1734 0.0089 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5670 -108.9380 -124.4928 14.1111 0.0373 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -796.388103248 Eh
Zero-point correction 0.232195 Eh
Thermal correction to Energy 0.248669 Eh
Thermal correction to Enthalpy 0.249613 Eh
Thermal correction to Gibbs Free Energy 0.185955 Eh
Sum of electronic and zero-point Energies -796.155908 Eh
Sum of electronic and thermal Energies -796.139434 Eh
Sum of electronic and thermal Enthalpies -796.138490 Eh
Sum of electronic and thermal Free Energies -796.202148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2348 -1.4445 0.0078 5.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3730 -107.9549 -124.4934 14.1601 -0.0067 -0.0408

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