GENERAL INFO

Title: 000241467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO
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: -1172.57485566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0706 0.5740 -1.3530 4.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4889 -114.8039 -115.8134 -9.2906 -1.2808 0.2429

JOB |

Energies

Energy Value Units
SCF Done: -1172.57491315 Eh
Zero-point correction 0.319510 Eh
Thermal correction to Energy 0.336414 Eh
Thermal correction to Enthalpy 0.337358 Eh
Thermal correction to Gibbs Free Energy 0.274528 Eh
Sum of electronic and zero-point Energies -1172.255403 Eh
Sum of electronic and thermal Energies -1172.238499 Eh
Sum of electronic and thermal Enthalpies -1172.237555 Eh
Sum of electronic and thermal Free Energies -1172.300385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1326 0.3444 1.2384 4.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1675 -113.4326 -115.8465 8.3703 -2.0300 -0.0843

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