GENERAL INFO

Title: 000244433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl
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: -1077.84142945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4301 1.2216 1.7308 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0458 -109.7694 -104.0081 -4.2769 -5.7923 -3.8463

JOB |

Energies

Energy Value Units
SCF Done: -1077.84164742 Eh
Zero-point correction 0.260870 Eh
Thermal correction to Energy 0.274769 Eh
Thermal correction to Enthalpy 0.275713 Eh
Thermal correction to Gibbs Free Energy 0.219133 Eh
Sum of electronic and zero-point Energies -1077.580778 Eh
Sum of electronic and thermal Energies -1077.566879 Eh
Sum of electronic and thermal Enthalpies -1077.565935 Eh
Sum of electronic and thermal Free Energies -1077.622514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5878 -1.3505 1.4799 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8837 -109.0668 -102.6616 -5.6847 5.0115 1.6624

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