GENERAL INFO

Title: 000272781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23Cl
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: -968.456656888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1405 0.4668 0.3836 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2674 -94.4104 -93.8318 2.9064 1.1866 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -968.456700056 Eh
Zero-point correction 0.332232 Eh
Thermal correction to Energy 0.346973 Eh
Thermal correction to Enthalpy 0.347917 Eh
Thermal correction to Gibbs Free Energy 0.292072 Eh
Sum of electronic and zero-point Energies -968.124468 Eh
Sum of electronic and thermal Energies -968.109728 Eh
Sum of electronic and thermal Enthalpies -968.108783 Eh
Sum of electronic and thermal Free Energies -968.164628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 0.3503 -0.3990 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5205 -94.2228 -93.8388 -2.0479 1.1517 -0.0267

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