GENERAL INFO

Title: 000291117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO
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: -927.016416558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7657 -0.0165 -0.8532 2.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8967 -86.1481 -80.3718 0.7414 0.6033 1.3582

JOB |

Energies

Energy Value Units
SCF Done: -927.016590403 Eh
Zero-point correction 0.275033 Eh
Thermal correction to Energy 0.287812 Eh
Thermal correction to Enthalpy 0.288756 Eh
Thermal correction to Gibbs Free Energy 0.236785 Eh
Sum of electronic and zero-point Energies -926.741557 Eh
Sum of electronic and thermal Energies -926.728778 Eh
Sum of electronic and thermal Enthalpies -926.727834 Eh
Sum of electronic and thermal Free Energies -926.779805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7268 -0.6158 0.7509 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1283 -86.8222 -80.1630 -1.3303 0.2564 -0.9729

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