GENERAL INFO

Title: 000059221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 Br 1 N 1 O 1
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: -884.207985928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.8280 1.7753 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7736 -136.0168 -149.7479 8.1867 2.3843 -4.1888

JOB |

Energies

Energy Value Units
SCF Done: -884.208014965 Eh
Zero-point correction 0.449308 Eh
Thermal correction to Energy 0.474417 Eh
Thermal correction to Enthalpy 0.475361 Eh
Thermal correction to Gibbs Free Energy 0.386881 Eh
Sum of electronic and zero-point Energies -883.758707 Eh
Sum of electronic and thermal Energies -883.733598 Eh
Sum of electronic and thermal Enthalpies -883.732654 Eh
Sum of electronic and thermal Free Energies -883.821134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0709 0.5174 -1.8879 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9255 -134.4378 -152.3966 -7.0080 2.5742 1.8530

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