GENERAL INFO

Title: 000045858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31620
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: -1134.51725204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4091 -1.8528 0.7680 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5787 -111.3441 -110.7857 6.5178 2.1117 1.1623

JOB |

Energies

Energy Value Units
SCF Done: -1134.51727883 Eh
Zero-point correction 0.311117 Eh
Thermal correction to Energy 0.328879 Eh
Thermal correction to Enthalpy 0.329824 Eh
Thermal correction to Gibbs Free Energy 0.265038 Eh
Sum of electronic and zero-point Energies -1134.206162 Eh
Sum of electronic and thermal Energies -1134.188399 Eh
Sum of electronic and thermal Enthalpies -1134.187455 Eh
Sum of electronic and thermal Free Energies -1134.252241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 -1.7616 0.5362 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8439 -110.4423 -110.1008 7.1493 3.9866 1.0005

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