GENERAL INFO

Title: 000235999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl
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: -926.811408755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2884 1.4566 0.2467 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0618 -85.7582 -88.5388 9.1487 -1.0240 1.3307

JOB |

Energies

Energy Value Units
SCF Done: -926.811398173 Eh
Zero-point correction 0.255847 Eh
Thermal correction to Energy 0.270364 Eh
Thermal correction to Enthalpy 0.271308 Eh
Thermal correction to Gibbs Free Energy 0.213313 Eh
Sum of electronic and zero-point Energies -926.555552 Eh
Sum of electronic and thermal Energies -926.541034 Eh
Sum of electronic and thermal Enthalpies -926.540090 Eh
Sum of electronic and thermal Free Energies -926.598085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4388 1.1737 -0.3061 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1939 -83.3169 -88.4673 -7.0134 -0.9846 -1.2356

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