GENERAL INFO

Title: 000234895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18BrNO
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: -648.668505331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0683 1.7786 -1.7884 5.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6311 -99.6779 -111.6994 -0.4681 -1.9833 1.4671

JOB |

Energies

Energy Value Units
SCF Done: -648.668382670 Eh
Zero-point correction 0.284592 Eh
Thermal correction to Energy 0.300043 Eh
Thermal correction to Enthalpy 0.300987 Eh
Thermal correction to Gibbs Free Energy 0.238957 Eh
Sum of electronic and zero-point Energies -648.383790 Eh
Sum of electronic and thermal Energies -648.368340 Eh
Sum of electronic and thermal Enthalpies -648.367395 Eh
Sum of electronic and thermal Free Energies -648.429426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0272 0.9943 -2.4066 5.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8520 -99.5166 -111.8565 0.9784 -3.8936 -1.6067

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