GENERAL INFO

Title: 000265132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.457736815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 -3.5484 0.5802 3.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2381 -83.8869 -88.4265 -3.9172 0.6594 -1.3214

JOB |

Energies

Energy Value Units
SCF Done: -961.457778817 Eh
Zero-point correction 0.206845 Eh
Thermal correction to Energy 0.220197 Eh
Thermal correction to Enthalpy 0.221142 Eh
Thermal correction to Gibbs Free Energy 0.166370 Eh
Sum of electronic and zero-point Energies -961.250934 Eh
Sum of electronic and thermal Energies -961.237581 Eh
Sum of electronic and thermal Enthalpies -961.236637 Eh
Sum of electronic and thermal Free Energies -961.291408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0955 -3.6679 0.0041 3.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8507 -81.6804 -88.7321 3.0002 0.0006 0.0110

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