GENERAL INFO

Title: 000019022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 Br 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: -681.238268010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8127 1.0710 -0.0250 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0370 -127.9663 -124.7615 -11.5372 0.3158 0.0775

JOB |

Energies

Energy Value Units
SCF Done: -681.238280551 Eh
Zero-point correction 0.483862 Eh
Thermal correction to Energy 0.508839 Eh
Thermal correction to Enthalpy 0.509783 Eh
Thermal correction to Gibbs Free Energy 0.423397 Eh
Sum of electronic and zero-point Energies -680.754419 Eh
Sum of electronic and thermal Energies -680.729441 Eh
Sum of electronic and thermal Enthalpies -680.728497 Eh
Sum of electronic and thermal Free Energies -680.814884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8274 1.0318 -0.0004 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6415 -127.5447 -124.7596 -8.8428 0.0051 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License