GENERAL INFO

Title: 000142038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72907
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: -735.334464675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4830 -2.4903 -0.9193 2.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3433 -61.7312 -58.4833 -3.7068 -1.3662 -1.2850

JOB |

Energies

Energy Value Units
SCF Done: -735.334480844 Eh
Zero-point correction 0.203360 Eh
Thermal correction to Energy 0.214289 Eh
Thermal correction to Enthalpy 0.215233 Eh
Thermal correction to Gibbs Free Energy 0.167492 Eh
Sum of electronic and zero-point Energies -735.131121 Eh
Sum of electronic and thermal Energies -735.120192 Eh
Sum of electronic and thermal Enthalpies -735.119248 Eh
Sum of electronic and thermal Free Energies -735.166989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8713 -2.4691 0.6517 2.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1933 -60.0475 -58.0733 3.3980 -0.8403 0.3330

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