GENERAL INFO

Title: 000064615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Br 1 N 2 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: -1011.01877634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2636 -1.2909 1.5981 4.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0777 -156.8579 -154.4523 -6.4054 3.8267 5.2626

JOB |

Energies

Energy Value Units
SCF Done: -1011.01863520 Eh
Zero-point correction 0.408456 Eh
Thermal correction to Energy 0.429545 Eh
Thermal correction to Enthalpy 0.430489 Eh
Thermal correction to Gibbs Free Energy 0.355896 Eh
Sum of electronic and zero-point Energies -1010.610179 Eh
Sum of electronic and thermal Energies -1010.589090 Eh
Sum of electronic and thermal Enthalpies -1010.588146 Eh
Sum of electronic and thermal Free Energies -1010.662739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9700 -2.3266 -1.1084 4.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5552 -163.7026 -151.6548 7.6695 0.5229 -4.2234

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