GENERAL INFO

Title: 000231507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO
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: -999.562084667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3943 -3.3201 -0.0643 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5997 -86.6076 -90.3036 -11.1254 -0.1434 0.3206

JOB |

Energies

Energy Value Units
SCF Done: -999.562084810 Eh
Zero-point correction 0.217931 Eh
Thermal correction to Energy 0.230676 Eh
Thermal correction to Enthalpy 0.231620 Eh
Thermal correction to Gibbs Free Energy 0.177263 Eh
Sum of electronic and zero-point Energies -999.344154 Eh
Sum of electronic and thermal Energies -999.331409 Eh
Sum of electronic and thermal Enthalpies -999.330465 Eh
Sum of electronic and thermal Free Energies -999.384821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3792 3.3442 0.0744 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9825 -86.6330 -90.3054 9.7296 0.1423 0.2797

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