GENERAL INFO

Title: 000038227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1322.67343019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6731 -0.8589 -1.0841 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6449 -127.2758 -125.6514 2.1594 -8.8042 4.3243

JOB |

Energies

Energy Value Units
SCF Done: -1322.67341478 Eh
Zero-point correction 0.309727 Eh
Thermal correction to Energy 0.329957 Eh
Thermal correction to Enthalpy 0.330901 Eh
Thermal correction to Gibbs Free Energy 0.258825 Eh
Sum of electronic and zero-point Energies -1322.363688 Eh
Sum of electronic and thermal Energies -1322.343458 Eh
Sum of electronic and thermal Enthalpies -1322.342514 Eh
Sum of electronic and thermal Free Energies -1322.414589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 -1.1834 -1.2352 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9711 -126.5224 -125.2711 1.9667 -7.8102 4.6601

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