GENERAL INFO

Title: 000043735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1150.48364289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6599 -0.7122 -1.1927 3.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1362 -105.5107 -109.4553 -4.4836 -1.8963 3.7134

JOB |

Energies

Energy Value Units
SCF Done: -1150.48358647 Eh
Zero-point correction 0.295908 Eh
Thermal correction to Energy 0.314945 Eh
Thermal correction to Enthalpy 0.315889 Eh
Thermal correction to Gibbs Free Energy 0.243394 Eh
Sum of electronic and zero-point Energies -1150.187679 Eh
Sum of electronic and thermal Energies -1150.168641 Eh
Sum of electronic and thermal Enthalpies -1150.167697 Eh
Sum of electronic and thermal Free Energies -1150.240193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7104 -0.8342 -0.9815 3.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3480 -104.5161 -110.1248 -4.2399 -0.9759 3.3875

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