GENERAL INFO

Title: 000213805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClNO
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: -1135.68575405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2348 0.8560 -0.7387 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7700 -107.0550 -107.7798 0.7089 0.6741 -3.7197

JOB |

Energies

Energy Value Units
SCF Done: -1135.68574936 Eh
Zero-point correction 0.331597 Eh
Thermal correction to Energy 0.350979 Eh
Thermal correction to Enthalpy 0.351923 Eh
Thermal correction to Gibbs Free Energy 0.279200 Eh
Sum of electronic and zero-point Energies -1135.354153 Eh
Sum of electronic and thermal Energies -1135.334771 Eh
Sum of electronic and thermal Enthalpies -1135.333827 Eh
Sum of electronic and thermal Free Energies -1135.406550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1611 1.1372 -0.4045 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9018 -103.5259 -111.7954 0.1330 1.2795 -0.5816

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