GENERAL INFO

Title: 000173321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 Br 1 N 1 O 5
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: -1031.26440707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6865 -0.2106 3.3915 3.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2620 -137.3423 -150.6791 -9.1123 -20.8630 13.0907

JOB |

Energies

Energy Value Units
SCF Done: -1031.26454469 Eh
Zero-point correction 0.416082 Eh
Thermal correction to Energy 0.443907 Eh
Thermal correction to Enthalpy 0.444851 Eh
Thermal correction to Gibbs Free Energy 0.352985 Eh
Sum of electronic and zero-point Energies -1030.848463 Eh
Sum of electronic and thermal Energies -1030.820638 Eh
Sum of electronic and thermal Enthalpies -1030.819694 Eh
Sum of electronic and thermal Free Energies -1030.911560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7887 0.1239 -3.3435 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7999 -136.8457 -153.3987 9.5636 19.5444 10.5755

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