GENERAL INFO

Title: 000259413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl
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: -924.397781247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2344 0.0329 0.0643 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9670 -76.3359 -87.3772 0.0340 0.1828 -1.9644

JOB |

Energies

Energy Value Units
SCF Done: -924.397782436 Eh
Zero-point correction 0.213698 Eh
Thermal correction to Energy 0.225230 Eh
Thermal correction to Enthalpy 0.226174 Eh
Thermal correction to Gibbs Free Energy 0.175297 Eh
Sum of electronic and zero-point Energies -924.184084 Eh
Sum of electronic and thermal Energies -924.172552 Eh
Sum of electronic and thermal Enthalpies -924.171608 Eh
Sum of electronic and thermal Free Energies -924.222486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 -0.0370 0.0553 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7531 -76.3352 -87.3783 0.1000 -0.1530 1.9598

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