GENERAL INFO

Title: 000094688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 1 N 2 O 3
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: -931.544669008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9233 -2.8432 -1.8248 3.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5695 -123.6393 -131.9985 -4.7059 4.5689 -10.7368

JOB |

Energies

Energy Value Units
SCF Done: -931.544614705 Eh
Zero-point correction 0.340255 Eh
Thermal correction to Energy 0.362638 Eh
Thermal correction to Enthalpy 0.363582 Eh
Thermal correction to Gibbs Free Energy 0.284420 Eh
Sum of electronic and zero-point Energies -931.204360 Eh
Sum of electronic and thermal Energies -931.181977 Eh
Sum of electronic and thermal Enthalpies -931.181033 Eh
Sum of electronic and thermal Free Energies -931.260195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8690 0.9337 3.2784 3.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7049 -114.9534 -139.1638 5.7441 -3.0186 5.2040

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