GENERAL INFO

Title: 000145144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -926.805864445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.7760 -0.0002 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8612 -93.4894 -89.8427 0.0022 -0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -926.805864445 Eh
Zero-point correction 0.254619 Eh
Thermal correction to Energy 0.268435 Eh
Thermal correction to Enthalpy 0.269379 Eh
Thermal correction to Gibbs Free Energy 0.213865 Eh
Sum of electronic and zero-point Energies -926.551245 Eh
Sum of electronic and thermal Energies -926.537430 Eh
Sum of electronic and thermal Enthalpies -926.536486 Eh
Sum of electronic and thermal Free Energies -926.592000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7760 0.0002 0.0002 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2558 -77.8612 -89.8427 0.0008 0.0001 0.0011

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