GENERAL INFO

Title: 000229780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2
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: -1002.18247492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4747 0.1087 2.7861 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0548 -91.8706 -90.2018 4.3470 -11.5517 -1.9815

JOB |

Energies

Energy Value Units
SCF Done: -1002.18245957 Eh
Zero-point correction 0.274084 Eh
Thermal correction to Energy 0.290756 Eh
Thermal correction to Enthalpy 0.291700 Eh
Thermal correction to Gibbs Free Energy 0.225531 Eh
Sum of electronic and zero-point Energies -1001.908376 Eh
Sum of electronic and thermal Energies -1001.891704 Eh
Sum of electronic and thermal Enthalpies -1001.890760 Eh
Sum of electronic and thermal Free Energies -1001.956928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 -1.2584 -2.5049 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2255 -88.9344 -91.4814 -9.3875 -7.6899 2.6813

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