GENERAL INFO

Title: 000202861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1172.55815192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 0.3795 2.8484 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7713 -111.3102 -116.9886 -1.4364 3.9423 -3.2642

JOB |

Energies

Energy Value Units
SCF Done: -1172.55810819 Eh
Zero-point correction 0.316756 Eh
Thermal correction to Energy 0.333532 Eh
Thermal correction to Enthalpy 0.334476 Eh
Thermal correction to Gibbs Free Energy 0.272747 Eh
Sum of electronic and zero-point Energies -1172.241353 Eh
Sum of electronic and thermal Energies -1172.224576 Eh
Sum of electronic and thermal Enthalpies -1172.223632 Eh
Sum of electronic and thermal Free Energies -1172.285362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0805 1.3540 -2.5171 3.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0151 -114.1988 -114.5331 -0.2247 5.0157 4.4137

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