GENERAL INFO

Title: 000294679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186051
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: -796.573553052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9891 0.1757 -0.7506 1.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7432 -117.5907 -113.5424 -8.5822 -2.8480 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -796.573523258 Eh
Zero-point correction 0.245682 Eh
Thermal correction to Energy 0.263587 Eh
Thermal correction to Enthalpy 0.264531 Eh
Thermal correction to Gibbs Free Energy 0.197782 Eh
Sum of electronic and zero-point Energies -796.327841 Eh
Sum of electronic and thermal Energies -796.309936 Eh
Sum of electronic and thermal Enthalpies -796.308992 Eh
Sum of electronic and thermal Free Energies -796.375741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -0.8333 0.6166 1.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9764 -95.4750 -114.2937 1.8676 -3.2939 -2.7208

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