GENERAL INFO

Title: 000244597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21Br2NO3
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: -776.104121465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1280 -2.4529 0.2312 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7868 -130.8051 -127.0197 0.9881 5.5429 2.4749

JOB |

Energies

Energy Value Units
SCF Done: -776.104206889 Eh
Zero-point correction 0.317738 Eh
Thermal correction to Energy 0.339703 Eh
Thermal correction to Enthalpy 0.340647 Eh
Thermal correction to Gibbs Free Energy 0.264703 Eh
Sum of electronic and zero-point Energies -775.786469 Eh
Sum of electronic and thermal Energies -775.764504 Eh
Sum of electronic and thermal Enthalpies -775.763560 Eh
Sum of electronic and thermal Free Energies -775.839504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5136 1.5636 -1.0290 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4047 -129.7602 -125.9903 -0.7702 -5.0373 1.3673

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