GENERAL INFO

Title: 000248654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18ClNO
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: -943.046917667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3710 -3.6720 -0.1284 4.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2661 -81.3687 -77.8445 9.0570 -1.5508 2.0525

JOB |

Energies

Energy Value Units
SCF Done: -943.046923003 Eh
Zero-point correction 0.261792 Eh
Thermal correction to Energy 0.275249 Eh
Thermal correction to Enthalpy 0.276193 Eh
Thermal correction to Gibbs Free Energy 0.220262 Eh
Sum of electronic and zero-point Energies -942.785131 Eh
Sum of electronic and thermal Energies -942.771674 Eh
Sum of electronic and thermal Enthalpies -942.770730 Eh
Sum of electronic and thermal Free Energies -942.826661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5941 -3.5203 0.0344 4.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1623 -78.9745 -77.9891 7.0371 -1.5671 1.5637

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