GENERAL INFO

Title: 000145395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 2
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: -1077.11919669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4272 2.1893 -2.3625 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3474 -100.6593 -98.4264 -1.6114 6.4778 -0.9871

JOB |

Energies

Energy Value Units
SCF Done: -1077.11912327 Eh
Zero-point correction 0.269791 Eh
Thermal correction to Energy 0.283249 Eh
Thermal correction to Enthalpy 0.284193 Eh
Thermal correction to Gibbs Free Energy 0.229931 Eh
Sum of electronic and zero-point Energies -1076.849332 Eh
Sum of electronic and thermal Energies -1076.835875 Eh
Sum of electronic and thermal Enthalpies -1076.834930 Eh
Sum of electronic and thermal Free Energies -1076.889192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -2.0300 -2.4550 3.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0675 -99.8607 -98.6143 -1.7144 -6.0850 1.6188

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