GENERAL INFO

Title: 000191991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 Br 1 N 2 O 7
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: -1196.49522744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8931 -6.3508 -3.2938 7.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5583 -159.5339 -144.1182 2.9491 -0.2054 -7.8315

JOB |

Energies

Energy Value Units
SCF Done: -1196.49520755 Eh
Zero-point correction 0.395311 Eh
Thermal correction to Energy 0.422706 Eh
Thermal correction to Enthalpy 0.423651 Eh
Thermal correction to Gibbs Free Energy 0.334401 Eh
Sum of electronic and zero-point Energies -1196.099897 Eh
Sum of electronic and thermal Energies -1196.072501 Eh
Sum of electronic and thermal Enthalpies -1196.071557 Eh
Sum of electronic and thermal Free Energies -1196.160807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6028 4.8914 2.0591 7.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4467 -163.0843 -142.4283 17.2096 3.9801 -5.8551

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