GENERAL INFO

Title: 000290151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl
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: -1005.30435761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1648 2.4259 0.2556 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7112 -100.9488 -97.3519 -19.5792 0.3711 4.3870

JOB |

Energies

Energy Value Units
SCF Done: -1005.30429301 Eh
Zero-point correction 0.312985 Eh
Thermal correction to Energy 0.329725 Eh
Thermal correction to Enthalpy 0.330669 Eh
Thermal correction to Gibbs Free Energy 0.263750 Eh
Sum of electronic and zero-point Energies -1004.991308 Eh
Sum of electronic and thermal Energies -1004.974568 Eh
Sum of electronic and thermal Enthalpies -1004.973624 Eh
Sum of electronic and thermal Free Energies -1005.040543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 -2.4176 0.2523 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8833 -98.9783 -97.3631 -17.2919 -0.7524 -4.3566

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