GENERAL INFO

Title: 000262217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl
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: -847.048072116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2996 1.6338 -0.8038 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3840 -69.2685 -70.8432 4.7543 -5.1771 1.3960

JOB |

Energies

Energy Value Units
SCF Done: -847.048045776 Eh
Zero-point correction 0.180535 Eh
Thermal correction to Energy 0.189077 Eh
Thermal correction to Enthalpy 0.190021 Eh
Thermal correction to Gibbs Free Energy 0.146583 Eh
Sum of electronic and zero-point Energies -846.867511 Eh
Sum of electronic and thermal Energies -846.858969 Eh
Sum of electronic and thermal Enthalpies -846.858025 Eh
Sum of electronic and thermal Free Energies -846.901463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5854 1.2551 0.5867 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3290 -67.7961 -70.3053 -2.2533 -4.3765 -0.4765

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