GENERAL INFO

Title: 000234395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21ClO4
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: -1381.93817937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 2.1762 -1.1386 2.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6258 -134.5173 -134.5396 -5.9220 -1.1716 -0.3906

JOB |

Energies

Energy Value Units
SCF Done: -1381.93810002 Eh
Zero-point correction 0.340669 Eh
Thermal correction to Energy 0.361134 Eh
Thermal correction to Enthalpy 0.362079 Eh
Thermal correction to Gibbs Free Energy 0.289899 Eh
Sum of electronic and zero-point Energies -1381.597431 Eh
Sum of electronic and thermal Energies -1381.576966 Eh
Sum of electronic and thermal Enthalpies -1381.576021 Eh
Sum of electronic and thermal Free Energies -1381.648201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2773 2.2584 0.9294 2.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0405 -133.8208 -134.5148 6.2309 -1.6287 0.6040

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