GENERAL INFO

Title: 000221470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26ClNO
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: -1252.29528897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8864 3.8963 -1.9805 4.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3512 -135.4313 -127.8622 1.2673 6.2215 3.4380

JOB |

Energies

Energy Value Units
SCF Done: -1252.29515009 Eh
Zero-point correction 0.393111 Eh
Thermal correction to Energy 0.415556 Eh
Thermal correction to Enthalpy 0.416500 Eh
Thermal correction to Gibbs Free Energy 0.336560 Eh
Sum of electronic and zero-point Energies -1251.902039 Eh
Sum of electronic and thermal Energies -1251.879595 Eh
Sum of electronic and thermal Enthalpies -1251.878650 Eh
Sum of electronic and thermal Free Energies -1251.958590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5177 3.6789 -2.0134 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5287 -134.5208 -127.8662 0.4206 5.5901 4.5853

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