GENERAL INFO

Title: 000030129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 O 1
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: -1232.68431090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8428 -0.7038 -0.5772 3.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2488 -124.4056 -122.9615 2.1240 2.4440 -2.1105

JOB |

Energies

Energy Value Units
SCF Done: -1232.68430651 Eh
Zero-point correction 0.344104 Eh
Thermal correction to Energy 0.361514 Eh
Thermal correction to Enthalpy 0.362458 Eh
Thermal correction to Gibbs Free Energy 0.299132 Eh
Sum of electronic and zero-point Energies -1232.340203 Eh
Sum of electronic and thermal Energies -1232.322792 Eh
Sum of electronic and thermal Enthalpies -1232.321848 Eh
Sum of electronic and thermal Free Energies -1232.385174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7951 0.9145 -0.5913 3.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2392 -124.8911 -122.9646 3.6066 -2.1760 2.2986

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