GENERAL INFO

Title: 000229717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27ClO2
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: -1311.40993441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6727 0.9079 -1.3911 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9379 -134.3778 -134.2800 -2.6248 1.8640 -6.4748

JOB |

Energies

Energy Value Units
SCF Done: -1311.40976655 Eh
Zero-point correction 0.409438 Eh
Thermal correction to Energy 0.432422 Eh
Thermal correction to Enthalpy 0.433366 Eh
Thermal correction to Gibbs Free Energy 0.351209 Eh
Sum of electronic and zero-point Energies -1311.000328 Eh
Sum of electronic and thermal Energies -1310.977344 Eh
Sum of electronic and thermal Enthalpies -1310.976400 Eh
Sum of electronic and thermal Free Energies -1311.058557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7932 -0.2063 -1.5169 2.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5001 -136.3427 -134.4345 -3.3027 -4.1956 5.7620

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