GENERAL INFO

Title: 000290902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClO
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: -1232.65999359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5423 1.9944 -1.8495 3.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4700 -128.4147 -123.5720 -6.3492 5.2523 -1.5088

JOB |

Energies

Energy Value Units
SCF Done: -1232.65985600 Eh
Zero-point correction 0.342169 Eh
Thermal correction to Energy 0.360428 Eh
Thermal correction to Enthalpy 0.361372 Eh
Thermal correction to Gibbs Free Energy 0.295024 Eh
Sum of electronic and zero-point Energies -1232.317687 Eh
Sum of electronic and thermal Energies -1232.299428 Eh
Sum of electronic and thermal Enthalpies -1232.298484 Eh
Sum of electronic and thermal Free Energies -1232.364832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5871 -2.6330 0.5682 3.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2626 -126.3689 -126.1277 9.0146 -1.7532 -2.7481

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