GENERAL INFO

Title: 000058430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 2
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: -1264.95817071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 1.4074 -0.2007 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5208 -122.5201 -115.6223 -9.4796 -1.1864 4.0878

JOB |

Energies

Energy Value Units
SCF Done: -1264.95812671 Eh
Zero-point correction 0.330211 Eh
Thermal correction to Energy 0.350571 Eh
Thermal correction to Enthalpy 0.351515 Eh
Thermal correction to Gibbs Free Energy 0.275964 Eh
Sum of electronic and zero-point Energies -1264.627916 Eh
Sum of electronic and thermal Energies -1264.607556 Eh
Sum of electronic and thermal Enthalpies -1264.606612 Eh
Sum of electronic and thermal Free Energies -1264.682162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6889 1.4265 -0.0170 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9681 -123.5910 -114.6995 -9.3624 -2.2551 3.1416

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