GENERAL INFO

Title: 000224630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO
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: -1327.17218630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6276 -3.4117 -0.0100 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3944 -146.0120 -134.7812 6.7019 3.0131 1.5975

JOB |

Energies

Energy Value Units
SCF Done: -1327.17224099 Eh
Zero-point correction 0.382548 Eh
Thermal correction to Energy 0.405322 Eh
Thermal correction to Enthalpy 0.406266 Eh
Thermal correction to Gibbs Free Energy 0.327813 Eh
Sum of electronic and zero-point Energies -1326.789693 Eh
Sum of electronic and thermal Energies -1326.766919 Eh
Sum of electronic and thermal Enthalpies -1326.765975 Eh
Sum of electronic and thermal Free Energies -1326.844428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2150 2.6664 0.1165 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0103 -135.5380 -134.9966 8.2034 -1.3527 -3.1001

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