GENERAL INFO

Title: 000231840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl
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: -925.597962044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 0.0000 1.9788 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2435 -80.2180 -89.0329 0.0016 -5.4054 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -925.597961858 Eh
Zero-point correction 0.229929 Eh
Thermal correction to Energy 0.245267 Eh
Thermal correction to Enthalpy 0.246211 Eh
Thermal correction to Gibbs Free Energy 0.184871 Eh
Sum of electronic and zero-point Energies -925.368033 Eh
Sum of electronic and thermal Energies -925.352695 Eh
Sum of electronic and thermal Enthalpies -925.351751 Eh
Sum of electronic and thermal Free Energies -925.413091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 0.0009 -1.9238 2.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5411 -80.2183 -87.7852 -0.0045 5.5270 0.0007

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