GENERAL INFO

Title: 000067365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1309.00902630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 1.4938 -1.6835 3.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7111 -127.4850 -134.3325 -22.5789 -4.7444 -0.6832

JOB |

Energies

Energy Value Units
SCF Done: -1309.00902193 Eh
Zero-point correction 0.370047 Eh
Thermal correction to Energy 0.389319 Eh
Thermal correction to Enthalpy 0.390264 Eh
Thermal correction to Gibbs Free Energy 0.323769 Eh
Sum of electronic and zero-point Energies -1308.638975 Eh
Sum of electronic and thermal Energies -1308.619703 Eh
Sum of electronic and thermal Enthalpies -1308.618758 Eh
Sum of electronic and thermal Free Energies -1308.685253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4987 1.3945 -1.6255 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3514 -124.7045 -134.3456 -21.6907 -5.5464 -0.7181

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