GENERAL INFO

Title: 000224111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO
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: -721.229921726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 1.7246 -0.0008 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2552 -118.1305 -119.0783 11.0368 0.0216 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -721.229902099 Eh
Zero-point correction 0.228375 Eh
Thermal correction to Energy 0.244115 Eh
Thermal correction to Enthalpy 0.245059 Eh
Thermal correction to Gibbs Free Energy 0.184189 Eh
Sum of electronic and zero-point Energies -721.001527 Eh
Sum of electronic and thermal Energies -720.985787 Eh
Sum of electronic and thermal Enthalpies -720.984843 Eh
Sum of electronic and thermal Free Energies -721.045713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3827 -1.3116 -0.0022 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9805 -114.0073 -119.0776 18.6551 -0.0334 0.0010

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