GENERAL INFO

Title: 000052435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Br 1 N 1 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: -1108.18021911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0511 -0.1498 -0.6977 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3469 -159.2739 -166.2800 -3.7670 2.4172 -0.7280

JOB |

Energies

Energy Value Units
SCF Done: -1108.18017967 Eh
Zero-point correction 0.421731 Eh
Thermal correction to Energy 0.449059 Eh
Thermal correction to Enthalpy 0.450003 Eh
Thermal correction to Gibbs Free Energy 0.360279 Eh
Sum of electronic and zero-point Energies -1107.758449 Eh
Sum of electronic and thermal Energies -1107.731120 Eh
Sum of electronic and thermal Enthalpies -1107.730176 Eh
Sum of electronic and thermal Free Energies -1107.819900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9924 -0.2353 -0.8999 3.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0878 -159.9953 -166.0636 -3.3797 0.8385 -1.7820

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