GENERAL INFO

Title: 000252437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26BrNO2
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: -766.663460362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 1.1275 2.5192 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3409 -125.3310 -120.4079 -2.8792 -1.9688 -2.8654

JOB |

Energies

Energy Value Units
SCF Done: -766.663476151 Eh
Zero-point correction 0.382258 Eh
Thermal correction to Energy 0.403696 Eh
Thermal correction to Enthalpy 0.404640 Eh
Thermal correction to Gibbs Free Energy 0.327621 Eh
Sum of electronic and zero-point Energies -766.281219 Eh
Sum of electronic and thermal Energies -766.259781 Eh
Sum of electronic and thermal Enthalpies -766.258836 Eh
Sum of electronic and thermal Free Energies -766.335855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6266 -0.8203 2.6245 2.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2578 -123.6216 -121.1838 -1.9360 1.5986 2.0538

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