GENERAL INFO

Title: 000048092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 Br 1 N 1 O 2
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: -997.352287314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8726 -1.1820 -2.1409 2.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0273 -158.8736 -157.5072 5.5247 2.5809 -0.2263

JOB |

Energies

Energy Value Units
SCF Done: -997.352258375 Eh
Zero-point correction 0.456264 Eh
Thermal correction to Energy 0.483960 Eh
Thermal correction to Enthalpy 0.484904 Eh
Thermal correction to Gibbs Free Energy 0.392679 Eh
Sum of electronic and zero-point Energies -996.895995 Eh
Sum of electronic and thermal Energies -996.868298 Eh
Sum of electronic and thermal Enthalpies -996.867354 Eh
Sum of electronic and thermal Free Energies -996.959580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4286 1.3848 1.6687 2.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5771 -152.2632 -156.8942 -7.3235 -0.1365 2.1210

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