GENERAL INFO

Title: 000211312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO2
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: -682.224095329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8151 -2.2533 0.0139 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2520 -98.0301 -114.9239 5.4858 -5.2028 -5.6379

JOB |

Energies

Energy Value Units
SCF Done: -682.224155421 Eh
Zero-point correction 0.214537 Eh
Thermal correction to Energy 0.229724 Eh
Thermal correction to Enthalpy 0.230668 Eh
Thermal correction to Gibbs Free Energy 0.167938 Eh
Sum of electronic and zero-point Energies -682.009618 Eh
Sum of electronic and thermal Energies -681.994431 Eh
Sum of electronic and thermal Enthalpies -681.993487 Eh
Sum of electronic and thermal Free Energies -682.056218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1011 2.3613 0.3943 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9564 -95.6660 -112.7620 2.7369 2.5994 9.6038

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