GENERAL INFO

Title: 000283082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22BrNO
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: -727.206701463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8025 2.6896 2.4024 3.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2004 -121.5531 -122.8003 11.5991 -8.3295 -0.7497

JOB |

Energies

Energy Value Units
SCF Done: -727.206485813 Eh
Zero-point correction 0.342405 Eh
Thermal correction to Energy 0.359667 Eh
Thermal correction to Enthalpy 0.360611 Eh
Thermal correction to Gibbs Free Energy 0.296077 Eh
Sum of electronic and zero-point Energies -726.864081 Eh
Sum of electronic and thermal Energies -726.846819 Eh
Sum of electronic and thermal Enthalpies -726.845875 Eh
Sum of electronic and thermal Free Energies -726.910409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3102 2.7559 2.4417 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5997 -116.2878 -122.8660 7.9714 -9.9463 -1.5436

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