GENERAL INFO

Title: 000102482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 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: -790.593667783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9433 0.0431 -0.3782 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8323 -62.4204 -65.2499 -0.1388 4.1628 0.2987

JOB |

Energies

Energy Value Units
SCF Done: -790.593617784 Eh
Zero-point correction 0.220438 Eh
Thermal correction to Energy 0.232608 Eh
Thermal correction to Enthalpy 0.233552 Eh
Thermal correction to Gibbs Free Energy 0.181473 Eh
Sum of electronic and zero-point Energies -790.373180 Eh
Sum of electronic and thermal Energies -790.361010 Eh
Sum of electronic and thermal Enthalpies -790.360066 Eh
Sum of electronic and thermal Free Energies -790.412145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9584 0.0971 0.2131 2.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2437 -62.5675 -64.6746 -1.0677 -3.2379 -0.6289

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