GENERAL INFO

Title: 000233934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138378
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: -847.112772987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6418 -1.7255 0.0727 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5813 -70.9826 -74.7456 4.1524 0.0684 -0.0978

JOB |

Energies

Energy Value Units
SCF Done: -847.112763527 Eh
Zero-point correction 0.180980 Eh
Thermal correction to Energy 0.190299 Eh
Thermal correction to Enthalpy 0.191243 Eh
Thermal correction to Gibbs Free Energy 0.146193 Eh
Sum of electronic and zero-point Energies -846.931783 Eh
Sum of electronic and thermal Energies -846.922465 Eh
Sum of electronic and thermal Enthalpies -846.921520 Eh
Sum of electronic and thermal Free Energies -846.966571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1256 1.0760 -0.0451 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7075 -67.4970 -74.7464 -3.5960 -0.1078 -0.0892

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