GENERAL INFO

Title: 000222016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO2
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: -1193.62900086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5776 0.4888 1.5003 4.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7141 -110.2117 -117.3172 -0.7532 -0.2399 1.2080

JOB |

Energies

Energy Value Units
SCF Done: -1193.62898090 Eh
Zero-point correction 0.325727 Eh
Thermal correction to Energy 0.344406 Eh
Thermal correction to Enthalpy 0.345350 Eh
Thermal correction to Gibbs Free Energy 0.278607 Eh
Sum of electronic and zero-point Energies -1193.303254 Eh
Sum of electronic and thermal Energies -1193.284575 Eh
Sum of electronic and thermal Enthalpies -1193.283631 Eh
Sum of electronic and thermal Free Energies -1193.350374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5989 -0.3248 -1.4808 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9476 -110.1426 -117.2092 -0.0055 -0.2783 1.3163

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