GENERAL INFO

Title: 000253681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20BrNO2
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: -839.236082350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7370 0.2798 1.8217 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5201 -138.5130 -127.0630 -0.2139 5.0179 1.2987

JOB |

Energies

Energy Value Units
SCF Done: -839.235941960 Eh
Zero-point correction 0.326787 Eh
Thermal correction to Energy 0.346736 Eh
Thermal correction to Enthalpy 0.347680 Eh
Thermal correction to Gibbs Free Energy 0.272238 Eh
Sum of electronic and zero-point Energies -838.909154 Eh
Sum of electronic and thermal Energies -838.889206 Eh
Sum of electronic and thermal Enthalpies -838.888262 Eh
Sum of electronic and thermal Free Energies -838.963704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7124 -0.0491 -1.9039 5.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4555 -138.6521 -126.8277 0.6514 -8.1173 -0.0676

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