GENERAL INFO

Title: 000258026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNO
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: -609.458743659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9330 1.7831 -0.0026 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7852 -104.8948 -102.8501 11.2683 -0.0067 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -609.458747132 Eh
Zero-point correction 0.252047 Eh
Thermal correction to Energy 0.267786 Eh
Thermal correction to Enthalpy 0.268730 Eh
Thermal correction to Gibbs Free Energy 0.208100 Eh
Sum of electronic and zero-point Energies -609.206700 Eh
Sum of electronic and thermal Energies -609.190961 Eh
Sum of electronic and thermal Enthalpies -609.190017 Eh
Sum of electronic and thermal Free Energies -609.250647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 1.9031 -0.0004 2.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5191 -109.9368 -102.8501 7.5996 -0.0015 0.0007

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