GENERAL INFO

Title: 000041036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 O 3
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: -1283.60741518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3871 6.2198 -0.5085 6.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5456 -137.5600 -109.5142 1.6390 4.6427 2.8250

JOB |

Energies

Energy Value Units
SCF Done: -1283.60747835 Eh
Zero-point correction 0.296732 Eh
Thermal correction to Energy 0.315893 Eh
Thermal correction to Enthalpy 0.316837 Eh
Thermal correction to Gibbs Free Energy 0.247800 Eh
Sum of electronic and zero-point Energies -1283.310746 Eh
Sum of electronic and thermal Energies -1283.291585 Eh
Sum of electronic and thermal Enthalpies -1283.290641 Eh
Sum of electronic and thermal Free Energies -1283.359678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 5.8209 0.2372 6.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9038 -132.5851 -109.9094 5.8834 5.2319 0.8130

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