GENERAL INFO

Title: 000107529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.745601839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0259 -1.1381 0.3289 7.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4792 -56.9296 -54.0872 -7.4442 1.2676 1.7273

JOB |

Energies

Energy Value Units
SCF Done: -789.745587072 Eh
Zero-point correction 0.212246 Eh
Thermal correction to Energy 0.223744 Eh
Thermal correction to Enthalpy 0.224688 Eh
Thermal correction to Gibbs Free Energy 0.174103 Eh
Sum of electronic and zero-point Energies -789.533341 Eh
Sum of electronic and thermal Energies -789.521843 Eh
Sum of electronic and thermal Enthalpies -789.520899 Eh
Sum of electronic and thermal Free Energies -789.571484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4797 -1.2037 -0.0336 8.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9155 -55.3438 -53.5304 8.0508 0.3073 -0.5321

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