GENERAL INFO

Title: 000059348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1170.41570730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 4.0869 0.9186 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0561 -119.1272 -100.2785 -4.6330 8.6852 2.7902

JOB |

Energies

Energy Value Units
SCF Done: -1170.41570404 Eh
Zero-point correction 0.285544 Eh
Thermal correction to Energy 0.304380 Eh
Thermal correction to Enthalpy 0.305325 Eh
Thermal correction to Gibbs Free Energy 0.235014 Eh
Sum of electronic and zero-point Energies -1170.130161 Eh
Sum of electronic and thermal Energies -1170.111324 Eh
Sum of electronic and thermal Enthalpies -1170.110379 Eh
Sum of electronic and thermal Free Energies -1170.180690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8301 3.9667 1.1016 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7826 -116.7531 -99.9815 -6.5648 8.6805 0.5274

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