GENERAL INFO

Title: 000293334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClO
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: -1117.29144151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1503 -4.2859 -0.3472 4.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6508 -108.8693 -112.3237 5.8700 0.6696 0.3437

JOB |

Energies

Energy Value Units
SCF Done: -1117.29144199 Eh
Zero-point correction 0.297689 Eh
Thermal correction to Energy 0.316281 Eh
Thermal correction to Enthalpy 0.317225 Eh
Thermal correction to Gibbs Free Energy 0.247568 Eh
Sum of electronic and zero-point Energies -1116.993753 Eh
Sum of electronic and thermal Energies -1116.975161 Eh
Sum of electronic and thermal Enthalpies -1116.974217 Eh
Sum of electronic and thermal Free Energies -1117.043874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2886 4.2927 0.0313 4.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9443 -107.5880 -112.3535 5.1198 -0.1598 -0.2006

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