GENERAL INFO

Title: 000268177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164611
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: -1269.74526370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3444 0.7474 -0.7773 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6506 -129.9270 -125.5644 -0.8025 -3.1042 1.7296

JOB |

Energies

Energy Value Units
SCF Done: -1269.74514767 Eh
Zero-point correction 0.340161 Eh
Thermal correction to Energy 0.359279 Eh
Thermal correction to Enthalpy 0.360223 Eh
Thermal correction to Gibbs Free Energy 0.290773 Eh
Sum of electronic and zero-point Energies -1269.404986 Eh
Sum of electronic and thermal Energies -1269.385869 Eh
Sum of electronic and thermal Enthalpies -1269.384924 Eh
Sum of electronic and thermal Free Energies -1269.454375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2936 -1.0962 -0.4400 2.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6637 -130.4672 -124.8179 1.0076 2.9447 1.1295

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