GENERAL INFO

Title: 000263602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO3
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: -796.592162611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6565 1.9149 3.3784 4.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6567 -116.4886 -111.2991 4.3768 -13.6446 -0.0528

JOB |

Energies

Energy Value Units
SCF Done: -796.592122126 Eh
Zero-point correction 0.245380 Eh
Thermal correction to Energy 0.263783 Eh
Thermal correction to Enthalpy 0.264727 Eh
Thermal correction to Gibbs Free Energy 0.192650 Eh
Sum of electronic and zero-point Energies -796.346743 Eh
Sum of electronic and thermal Energies -796.328340 Eh
Sum of electronic and thermal Enthalpies -796.327395 Eh
Sum of electronic and thermal Free Energies -796.399472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7460 0.8542 -3.7236 4.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9945 -109.0287 -115.0349 -9.7352 0.5002 -4.0644

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