GENERAL INFO

Title: 000214146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28ClNO
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: -1253.44386441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4563 -3.3203 0.2512 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0980 -140.3745 -130.8421 2.8369 -1.8000 -0.1705

JOB |

Energies

Energy Value Units
SCF Done: -1253.44377176 Eh
Zero-point correction 0.413972 Eh
Thermal correction to Energy 0.436975 Eh
Thermal correction to Enthalpy 0.437920 Eh
Thermal correction to Gibbs Free Energy 0.361081 Eh
Sum of electronic and zero-point Energies -1253.029799 Eh
Sum of electronic and thermal Energies -1253.006796 Eh
Sum of electronic and thermal Enthalpies -1253.005852 Eh
Sum of electronic and thermal Free Energies -1253.082691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1046 -0.5014 0.1480 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8340 -120.3387 -130.7734 8.6982 0.8031 1.9917

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