GENERAL INFO

Title: 000245651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNO4
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: -832.499568931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -2.2266 -1.6205 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1151 -118.8008 -113.5247 -32.4489 4.4145 -0.5999

JOB |

Energies

Energy Value Units
SCF Done: -832.499591510 Eh
Zero-point correction 0.221489 Eh
Thermal correction to Energy 0.239540 Eh
Thermal correction to Enthalpy 0.240484 Eh
Thermal correction to Gibbs Free Energy 0.171195 Eh
Sum of electronic and zero-point Energies -832.278103 Eh
Sum of electronic and thermal Energies -832.260051 Eh
Sum of electronic and thermal Enthalpies -832.259107 Eh
Sum of electronic and thermal Free Energies -832.328396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 -2.2259 -1.6215 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8858 -117.6502 -112.9486 -34.2535 3.1298 -2.6030

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