GENERAL INFO

Title: 000145321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -966.058836417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -2.2888 -0.0004 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6745 -94.2741 -96.0874 2.1842 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -966.058788570 Eh
Zero-point correction 0.282040 Eh
Thermal correction to Energy 0.298414 Eh
Thermal correction to Enthalpy 0.299358 Eh
Thermal correction to Gibbs Free Energy 0.236930 Eh
Sum of electronic and zero-point Energies -965.776748 Eh
Sum of electronic and thermal Energies -965.760375 Eh
Sum of electronic and thermal Enthalpies -965.759431 Eh
Sum of electronic and thermal Free Energies -965.821859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2987 -2.2176 0.0004 2.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6880 -93.1324 -96.0874 -2.1840 0.0002 -0.0003

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