GENERAL INFO

Title: 000050620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Br 1 N 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: -690.076926820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3665 -0.7293 0.3508 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3676 -116.9272 -113.4068 2.2187 1.4652 0.6124

JOB |

Energies

Energy Value Units
SCF Done: -690.076933589 Eh
Zero-point correction 0.344074 Eh
Thermal correction to Energy 0.361279 Eh
Thermal correction to Enthalpy 0.362223 Eh
Thermal correction to Gibbs Free Energy 0.297458 Eh
Sum of electronic and zero-point Energies -689.732860 Eh
Sum of electronic and thermal Energies -689.715655 Eh
Sum of electronic and thermal Enthalpies -689.714711 Eh
Sum of electronic and thermal Free Energies -689.779476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4033 0.3546 -0.5350 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8755 -116.4941 -113.5024 -0.5810 -0.8291 1.0477

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