GENERAL INFO

Title: 000219908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128544
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: -1002.17387532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9156 -2.1866 -1.8095 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9944 -88.7334 -89.7227 7.7201 6.9977 -2.5850

JOB |

Energies

Energy Value Units
SCF Done: -1002.17388720 Eh
Zero-point correction 0.274141 Eh
Thermal correction to Energy 0.289821 Eh
Thermal correction to Enthalpy 0.290765 Eh
Thermal correction to Gibbs Free Energy 0.228999 Eh
Sum of electronic and zero-point Energies -1001.899746 Eh
Sum of electronic and thermal Energies -1001.884067 Eh
Sum of electronic and thermal Enthalpies -1001.883122 Eh
Sum of electronic and thermal Free Energies -1001.944889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1745 -2.1832 -1.3077 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8819 -86.7031 -88.9824 6.3725 5.3321 -1.9942

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