GENERAL INFO

Title: 000215274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24ClNO
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: -1174.94774616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 3.2180 -2.6656 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4135 -113.4476 -116.4196 -9.3613 3.4477 -4.6012

JOB |

Energies

Energy Value Units
SCF Done: -1174.94774770 Eh
Zero-point correction 0.358591 Eh
Thermal correction to Energy 0.379719 Eh
Thermal correction to Enthalpy 0.380663 Eh
Thermal correction to Gibbs Free Energy 0.306568 Eh
Sum of electronic and zero-point Energies -1174.589156 Eh
Sum of electronic and thermal Energies -1174.568029 Eh
Sum of electronic and thermal Enthalpies -1174.567085 Eh
Sum of electronic and thermal Free Energies -1174.641179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6307 3.3559 0.3115 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6700 -104.6205 -118.5263 -1.2468 -2.9463 3.8936

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