GENERAL INFO

Title: 000291241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO
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: -1192.22973506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 1.4642 -1.8667 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4775 -111.7813 -126.0949 0.0118 -0.1774 3.4387

JOB |

Energies

Energy Value Units
SCF Done: -1192.22966733 Eh
Zero-point correction 0.290114 Eh
Thermal correction to Energy 0.307196 Eh
Thermal correction to Enthalpy 0.308140 Eh
Thermal correction to Gibbs Free Energy 0.246298 Eh
Sum of electronic and zero-point Energies -1191.939553 Eh
Sum of electronic and thermal Energies -1191.922471 Eh
Sum of electronic and thermal Enthalpies -1191.921527 Eh
Sum of electronic and thermal Free Energies -1191.983369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 1.6918 -1.6635 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4747 -112.4484 -124.4942 -0.0038 -0.0252 4.6754

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