GENERAL INFO

Title: 000085915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 2
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: -977.762886943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1754 1.1336 -0.8990 3.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0911 -80.2968 -88.8085 3.7803 0.5056 5.3438

JOB |

Energies

Energy Value Units
SCF Done: -977.762907722 Eh
Zero-point correction 0.211255 Eh
Thermal correction to Energy 0.225983 Eh
Thermal correction to Enthalpy 0.226927 Eh
Thermal correction to Gibbs Free Energy 0.168348 Eh
Sum of electronic and zero-point Energies -977.551652 Eh
Sum of electronic and thermal Energies -977.536925 Eh
Sum of electronic and thermal Enthalpies -977.535980 Eh
Sum of electronic and thermal Free Energies -977.594560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1016 1.1771 1.0829 3.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7273 -77.5633 -91.7251 -3.5894 0.3050 -1.7788

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