GENERAL INFO

Title: 000034689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 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: -735.333718503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8822 2.5215 -0.5201 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4601 -65.4526 -58.0699 -1.3091 -0.1044 0.6643

JOB |

Energies

Energy Value Units
SCF Done: -735.333718355 Eh
Zero-point correction 0.204673 Eh
Thermal correction to Energy 0.215638 Eh
Thermal correction to Enthalpy 0.216582 Eh
Thermal correction to Gibbs Free Energy 0.167333 Eh
Sum of electronic and zero-point Energies -735.129045 Eh
Sum of electronic and thermal Energies -735.118081 Eh
Sum of electronic and thermal Enthalpies -735.117136 Eh
Sum of electronic and thermal Free Energies -735.166385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9911 -2.5040 0.3932 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4493 -64.1357 -58.0006 1.2254 0.2099 0.1314

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