GENERAL INFO

Title: 000284882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO
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: -962.682767249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 3.6863 -0.5671 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7857 -85.6213 -85.4793 -6.8125 -7.2434 -4.8484

JOB |

Energies

Energy Value Units
SCF Done: -962.682720436 Eh
Zero-point correction 0.232801 Eh
Thermal correction to Energy 0.246613 Eh
Thermal correction to Enthalpy 0.247558 Eh
Thermal correction to Gibbs Free Energy 0.189397 Eh
Sum of electronic and zero-point Energies -962.449920 Eh
Sum of electronic and thermal Energies -962.436107 Eh
Sum of electronic and thermal Enthalpies -962.435163 Eh
Sum of electronic and thermal Free Energies -962.493324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 3.4818 -1.1223 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6059 -85.2026 -84.3816 -6.4270 -6.7928 -4.2019

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