GENERAL INFO

Title: 000252942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClO
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: -965.071673366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9874 0.7244 -0.3948 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0283 -94.2499 -84.0243 3.9152 -3.7515 1.3199

JOB |

Energies

Energy Value Units
SCF Done: -965.071703461 Eh
Zero-point correction 0.278984 Eh
Thermal correction to Energy 0.292836 Eh
Thermal correction to Enthalpy 0.293780 Eh
Thermal correction to Gibbs Free Energy 0.239517 Eh
Sum of electronic and zero-point Energies -964.792720 Eh
Sum of electronic and thermal Energies -964.778868 Eh
Sum of electronic and thermal Enthalpies -964.777924 Eh
Sum of electronic and thermal Free Energies -964.832187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0500 -0.4224 -0.3547 3.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2638 -95.2354 -83.7938 4.9275 3.1803 -0.5332

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