GENERAL INFO

Title: 000219646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14BrNO
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: -417.972362495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3821 3.6433 0.6773 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8964 -73.6990 -74.8795 1.7008 3.8758 2.3212

JOB |

Energies

Energy Value Units
SCF Done: -417.972389929 Eh
Zero-point correction 0.202365 Eh
Thermal correction to Energy 0.215111 Eh
Thermal correction to Enthalpy 0.216055 Eh
Thermal correction to Gibbs Free Energy 0.162149 Eh
Sum of electronic and zero-point Energies -417.770025 Eh
Sum of electronic and thermal Energies -417.757279 Eh
Sum of electronic and thermal Enthalpies -417.756335 Eh
Sum of electronic and thermal Free Energies -417.810241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5084 3.6211 0.0523 4.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0063 -74.5215 -71.2106 -1.6003 4.7215 3.7938

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