GENERAL INFO

Title: 000252752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30ClNO
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: -1292.71203535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8224 -0.3402 -2.6651 5.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3639 -132.2346 -139.8948 -1.5243 -0.8354 5.3345

JOB |

Energies

Energy Value Units
SCF Done: -1292.71195692 Eh
Zero-point correction 0.442623 Eh
Thermal correction to Energy 0.467244 Eh
Thermal correction to Enthalpy 0.468188 Eh
Thermal correction to Gibbs Free Energy 0.384462 Eh
Sum of electronic and zero-point Energies -1292.269334 Eh
Sum of electronic and thermal Energies -1292.244713 Eh
Sum of electronic and thermal Enthalpies -1292.243769 Eh
Sum of electronic and thermal Free Energies -1292.327495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8364 0.1137 -2.6584 5.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9903 -131.9749 -140.1169 1.1417 0.1205 5.4337

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