GENERAL INFO

Title: 000294506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22BrNO3
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: -763.338678943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -2.0838 3.1410 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0384 -117.1361 -117.2550 -9.2885 -3.3033 -6.6133

JOB |

Energies

Energy Value Units
SCF Done: -763.338597828 Eh
Zero-point correction 0.327265 Eh
Thermal correction to Energy 0.348312 Eh
Thermal correction to Enthalpy 0.349256 Eh
Thermal correction to Gibbs Free Energy 0.274145 Eh
Sum of electronic and zero-point Energies -763.011333 Eh
Sum of electronic and thermal Energies -762.990286 Eh
Sum of electronic and thermal Enthalpies -762.989341 Eh
Sum of electronic and thermal Free Energies -763.064453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 1.1495 -3.6164 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0625 -117.4300 -115.7324 10.7377 2.4000 -6.0485

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