GENERAL INFO

Title: 000045889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31580
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: -1170.38481935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9970 -2.2673 -0.6478 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6570 -110.0030 -108.0109 2.9980 5.2534 -2.7896

JOB |

Energies

Energy Value Units
SCF Done: -1170.38472154 Eh
Zero-point correction 0.286622 Eh
Thermal correction to Energy 0.304555 Eh
Thermal correction to Enthalpy 0.305499 Eh
Thermal correction to Gibbs Free Energy 0.240978 Eh
Sum of electronic and zero-point Energies -1170.098099 Eh
Sum of electronic and thermal Energies -1170.080166 Eh
Sum of electronic and thermal Enthalpies -1170.079222 Eh
Sum of electronic and thermal Free Energies -1170.143743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7012 -1.3994 0.5417 3.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7608 -105.8597 -107.8185 -5.7334 5.4124 0.5350

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