GENERAL INFO

Title: 000148420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1192.47451633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0273 4.6617 -0.4046 5.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6939 -111.9912 -113.9762 3.7628 -6.0410 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1192.47452191 Eh
Zero-point correction 0.303777 Eh
Thermal correction to Energy 0.322533 Eh
Thermal correction to Enthalpy 0.323477 Eh
Thermal correction to Gibbs Free Energy 0.256472 Eh
Sum of electronic and zero-point Energies -1192.170745 Eh
Sum of electronic and thermal Energies -1192.151989 Eh
Sum of electronic and thermal Enthalpies -1192.151045 Eh
Sum of electronic and thermal Free Energies -1192.218050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8107 4.7522 0.3818 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8575 -111.4263 -113.6248 -6.8887 -5.1076 -0.1979

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