GENERAL INFO

Title: 000039591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Br 1 N 2 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: -821.721522206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4534 3.8536 4.7381 7.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2534 -133.0288 -127.3458 18.8191 11.0086 -7.7983

JOB |

Energies

Energy Value Units
SCF Done: -821.721488187 Eh
Zero-point correction 0.380871 Eh
Thermal correction to Energy 0.403948 Eh
Thermal correction to Enthalpy 0.404892 Eh
Thermal correction to Gibbs Free Energy 0.322957 Eh
Sum of electronic and zero-point Energies -821.340617 Eh
Sum of electronic and thermal Energies -821.317541 Eh
Sum of electronic and thermal Enthalpies -821.316596 Eh
Sum of electronic and thermal Free Energies -821.398531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9078 4.9451 -0.8306 7.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0157 -125.9284 -123.1853 -10.7454 -7.5317 -2.6255

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