GENERAL INFO

Title: 000144923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1005.30454723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 2.8603 0.0004 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8194 -107.0360 -102.7248 -0.1141 0.0046 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1005.30454717 Eh
Zero-point correction 0.309583 Eh
Thermal correction to Energy 0.326788 Eh
Thermal correction to Enthalpy 0.327732 Eh
Thermal correction to Gibbs Free Energy 0.265360 Eh
Sum of electronic and zero-point Energies -1004.994964 Eh
Sum of electronic and thermal Energies -1004.977759 Eh
Sum of electronic and thermal Enthalpies -1004.976815 Eh
Sum of electronic and thermal Free Energies -1005.039187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -2.8604 0.0001 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8186 -105.8253 -102.7248 0.0065 -0.0007 0.0000

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