GENERAL INFO

Title: 000081939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -887.565568672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1188 0.0007 -1.7567 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1111 -71.5807 -82.4453 -0.0041 6.8424 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -887.565571244 Eh
Zero-point correction 0.227137 Eh
Thermal correction to Energy 0.240618 Eh
Thermal correction to Enthalpy 0.241562 Eh
Thermal correction to Gibbs Free Energy 0.187327 Eh
Sum of electronic and zero-point Energies -887.338434 Eh
Sum of electronic and thermal Energies -887.324953 Eh
Sum of electronic and thermal Enthalpies -887.324009 Eh
Sum of electronic and thermal Free Energies -887.378244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2303 0.0000 1.6124 2.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4707 -71.5807 -81.3557 -0.0002 -5.9831 0.0000

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