GENERAL INFO

Title: 000243534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12BrNO
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: -416.687962350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2273 1.1868 -1.1636 2.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3065 -71.6299 -68.5001 -7.0156 4.4451 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -416.687909090 Eh
Zero-point correction 0.177831 Eh
Thermal correction to Energy 0.190157 Eh
Thermal correction to Enthalpy 0.191101 Eh
Thermal correction to Gibbs Free Energy 0.136603 Eh
Sum of electronic and zero-point Energies -416.510078 Eh
Sum of electronic and thermal Energies -416.497752 Eh
Sum of electronic and thermal Enthalpies -416.496808 Eh
Sum of electronic and thermal Free Energies -416.551306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4810 1.1455 -0.5047 2.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3879 -67.3502 -68.8878 -7.2484 0.6246 -1.9324

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