GENERAL INFO

Title: 000037283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 1 N 1 O 4
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: -833.683218659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2064 0.2351 -1.5987 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2176 -105.5998 -117.4059 11.7784 -6.1243 -8.8134

JOB |

Energies

Energy Value Units
SCF Done: -833.683176710 Eh
Zero-point correction 0.245013 Eh
Thermal correction to Energy 0.262855 Eh
Thermal correction to Enthalpy 0.263800 Eh
Thermal correction to Gibbs Free Energy 0.194732 Eh
Sum of electronic and zero-point Energies -833.438164 Eh
Sum of electronic and thermal Energies -833.420321 Eh
Sum of electronic and thermal Enthalpies -833.419377 Eh
Sum of electronic and thermal Free Energies -833.488444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 -0.1831 1.4767 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2344 -108.2250 -111.8914 -8.6073 8.7176 -11.4212

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