GENERAL INFO

Title: 000271619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.14853803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 2.9767 0.6043 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0412 -105.0847 -109.5007 0.0110 0.0033 -3.4149

JOB |

Energies

Energy Value Units
SCF Done: -1115.14854062 Eh
Zero-point correction 0.267888 Eh
Thermal correction to Energy 0.284696 Eh
Thermal correction to Enthalpy 0.285640 Eh
Thermal correction to Gibbs Free Energy 0.222588 Eh
Sum of electronic and zero-point Energies -1114.880652 Eh
Sum of electronic and thermal Energies -1114.863845 Eh
Sum of electronic and thermal Enthalpies -1114.862900 Eh
Sum of electronic and thermal Free Energies -1114.925953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -2.9627 -0.6708 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0403 -103.1602 -109.7521 0.0038 0.0024 -3.3344

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