GENERAL INFO

Title: 000043733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 1
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: -1150.48326328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5557 -0.6947 -0.0210 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7535 -106.0921 -109.8533 -7.1392 -7.4142 3.1080

JOB |

Energies

Energy Value Units
SCF Done: -1150.48322956 Eh
Zero-point correction 0.296054 Eh
Thermal correction to Energy 0.314098 Eh
Thermal correction to Enthalpy 0.315043 Eh
Thermal correction to Gibbs Free Energy 0.247758 Eh
Sum of electronic and zero-point Energies -1150.187176 Eh
Sum of electronic and thermal Energies -1150.169131 Eh
Sum of electronic and thermal Enthalpies -1150.168187 Eh
Sum of electronic and thermal Free Energies -1150.235471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 0.6104 -0.0900 2.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5014 -104.6650 -110.6328 7.7067 6.0045 2.7134

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