GENERAL INFO

Title: 000262142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClNO
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: -1251.06316127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5377 0.1955 0.0223 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2947 -128.1805 -125.4401 7.1111 0.7884 -0.0409

JOB |

Energies

Energy Value Units
SCF Done: -1251.06320230 Eh
Zero-point correction 0.376066 Eh
Thermal correction to Energy 0.395091 Eh
Thermal correction to Enthalpy 0.396035 Eh
Thermal correction to Gibbs Free Energy 0.326435 Eh
Sum of electronic and zero-point Energies -1250.687137 Eh
Sum of electronic and thermal Energies -1250.668111 Eh
Sum of electronic and thermal Enthalpies -1250.667167 Eh
Sum of electronic and thermal Free Energies -1250.736767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5438 -0.0231 -0.1048 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1954 -127.0402 -125.5764 -5.7763 1.9790 0.3632

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