GENERAL INFO

Title: 000213394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24ClNO3
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: -1477.44014706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5822 1.3429 2.9446 4.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5762 -150.4251 -149.1234 10.3664 -5.9706 3.1506

JOB |

Energies

Energy Value Units
SCF Done: -1477.44014038 Eh
Zero-point correction 0.390154 Eh
Thermal correction to Energy 0.415092 Eh
Thermal correction to Enthalpy 0.416036 Eh
Thermal correction to Gibbs Free Energy 0.331322 Eh
Sum of electronic and zero-point Energies -1477.049986 Eh
Sum of electronic and thermal Energies -1477.025049 Eh
Sum of electronic and thermal Enthalpies -1477.024105 Eh
Sum of electronic and thermal Free Energies -1477.108819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 1.9027 -2.0411 4.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5845 -147.3919 -153.3527 -7.0105 -7.2310 -5.1651

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