GENERAL INFO

Title: 000289298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20BrNO
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: -725.980109173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8604 -2.0593 0.0824 2.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0869 -108.5106 -121.6366 -2.3914 -1.0016 -2.6606

JOB |

Energies

Energy Value Units
SCF Done: -725.980079809 Eh
Zero-point correction 0.314755 Eh
Thermal correction to Energy 0.333831 Eh
Thermal correction to Enthalpy 0.334776 Eh
Thermal correction to Gibbs Free Energy 0.264788 Eh
Sum of electronic and zero-point Energies -725.665325 Eh
Sum of electronic and thermal Energies -725.646248 Eh
Sum of electronic and thermal Enthalpies -725.645304 Eh
Sum of electronic and thermal Free Energies -725.715292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2671 1.5588 0.3684 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7157 -107.7316 -120.7309 -0.0776 1.6076 4.0280

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