GENERAL INFO

Title: 000208658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1031.80939525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0746 -0.3339 0.2619 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9649 -145.8348 -148.0186 2.6219 8.4950 0.9434

JOB |

Energies

Energy Value Units
SCF Done: -1031.80936365 Eh
Zero-point correction 0.397996 Eh
Thermal correction to Energy 0.422151 Eh
Thermal correction to Enthalpy 0.423095 Eh
Thermal correction to Gibbs Free Energy 0.338434 Eh
Sum of electronic and zero-point Energies -1031.411368 Eh
Sum of electronic and thermal Energies -1031.387212 Eh
Sum of electronic and thermal Enthalpies -1031.386268 Eh
Sum of electronic and thermal Free Energies -1031.470929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7285 0.6837 -1.5545 4.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4041 -148.2460 -144.6546 5.9452 -0.2120 -1.5373

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