GENERAL INFO

Title: 000036931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Br 1 N 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: -782.254449517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -3.6479 0.4666 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9930 -122.0754 -131.6984 -2.2064 0.8642 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -782.254463416 Eh
Zero-point correction 0.342201 Eh
Thermal correction to Energy 0.360581 Eh
Thermal correction to Enthalpy 0.361525 Eh
Thermal correction to Gibbs Free Energy 0.294941 Eh
Sum of electronic and zero-point Energies -781.912263 Eh
Sum of electronic and thermal Energies -781.893883 Eh
Sum of electronic and thermal Enthalpies -781.892939 Eh
Sum of electronic and thermal Free Energies -781.959523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3211 3.9254 -0.5877 4.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0605 -122.6725 -131.7104 3.7933 -1.0160 -1.2043

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