GENERAL INFO

Title: 000224956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30ClNO
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: -1330.77276530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4115 4.6502 0.3015 5.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6685 -140.4341 -143.2262 9.4528 -4.7286 -5.1492

JOB |

Energies

Energy Value Units
SCF Done: -1330.77276481 Eh
Zero-point correction 0.452228 Eh
Thermal correction to Energy 0.475844 Eh
Thermal correction to Enthalpy 0.476789 Eh
Thermal correction to Gibbs Free Energy 0.395220 Eh
Sum of electronic and zero-point Energies -1330.320537 Eh
Sum of electronic and thermal Energies -1330.296920 Eh
Sum of electronic and thermal Enthalpies -1330.295976 Eh
Sum of electronic and thermal Free Energies -1330.377545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7801 4.3069 0.7163 5.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7029 -136.9813 -143.7292 6.9101 -3.0931 -5.5946

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