GENERAL INFO

Title: 000233182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21ClO2
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: -1269.71191845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7732 -0.4085 0.0464 0.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1313 -118.2782 -127.4516 10.7897 -4.4769 -1.8339

JOB |

Energies

Energy Value Units
SCF Done: -1269.71183489 Eh
Zero-point correction 0.333845 Eh
Thermal correction to Energy 0.354696 Eh
Thermal correction to Enthalpy 0.355641 Eh
Thermal correction to Gibbs Free Energy 0.282940 Eh
Sum of electronic and zero-point Energies -1269.377990 Eh
Sum of electronic and thermal Energies -1269.357138 Eh
Sum of electronic and thermal Enthalpies -1269.356194 Eh
Sum of electronic and thermal Free Energies -1269.428895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8494 0.2074 -0.0349 0.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5046 -123.1200 -126.9514 -8.9992 3.6560 0.1942

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