GENERAL INFO

Title: 000053930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1188.62451954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2003 -0.6344 2.8405 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7999 -110.2940 -120.9832 5.7760 4.3493 1.5673

JOB |

Energies

Energy Value Units
SCF Done: -1188.62436177 Eh
Zero-point correction 0.306037 Eh
Thermal correction to Energy 0.322812 Eh
Thermal correction to Enthalpy 0.323756 Eh
Thermal correction to Gibbs Free Energy 0.260399 Eh
Sum of electronic and zero-point Energies -1188.318325 Eh
Sum of electronic and thermal Energies -1188.301550 Eh
Sum of electronic and thermal Enthalpies -1188.300606 Eh
Sum of electronic and thermal Free Energies -1188.363963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1296 -0.2627 -2.9025 2.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9823 -109.3388 -121.6932 -7.6337 -3.0402 -1.9047

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