GENERAL INFO

Title: 000070102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -812.606265975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 -1.4964 -1.4013 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8707 -69.9536 -71.6043 10.8322 5.5657 -1.2304

JOB |

Energies

Energy Value Units
SCF Done: -812.606259782 Eh
Zero-point correction 0.237590 Eh
Thermal correction to Energy 0.250623 Eh
Thermal correction to Enthalpy 0.251567 Eh
Thermal correction to Gibbs Free Energy 0.195381 Eh
Sum of electronic and zero-point Energies -812.368670 Eh
Sum of electronic and thermal Energies -812.355637 Eh
Sum of electronic and thermal Enthalpies -812.354693 Eh
Sum of electronic and thermal Free Energies -812.410879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 1.6201 1.2033 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0639 -69.1147 -71.0054 -9.9977 -3.3847 -0.8046

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