GENERAL INFO

Title: 000049922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 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: -1134.51981279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5265 0.9906 1.3100 3.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3244 -99.0612 -112.7140 11.2645 -6.7853 -1.3462

JOB |

Energies

Energy Value Units
SCF Done: -1134.51981551 Eh
Zero-point correction 0.312834 Eh
Thermal correction to Energy 0.330338 Eh
Thermal correction to Enthalpy 0.331282 Eh
Thermal correction to Gibbs Free Energy 0.265411 Eh
Sum of electronic and zero-point Energies -1134.206981 Eh
Sum of electronic and thermal Energies -1134.189478 Eh
Sum of electronic and thermal Enthalpies -1134.188534 Eh
Sum of electronic and thermal Free Energies -1134.254405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5189 -0.9821 1.3308 3.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3840 -98.9948 -112.7963 11.6466 5.8157 1.2092

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