GENERAL INFO

Title: 000118463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 O 3
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: -1397.80876708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4164 -0.3070 -1.4330 5.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7892 -136.5466 -135.8401 8.1460 1.9075 0.7052

JOB |

Energies

Energy Value Units
SCF Done: -1397.80876067 Eh
Zero-point correction 0.311727 Eh
Thermal correction to Energy 0.334335 Eh
Thermal correction to Enthalpy 0.335280 Eh
Thermal correction to Gibbs Free Energy 0.255632 Eh
Sum of electronic and zero-point Energies -1397.497034 Eh
Sum of electronic and thermal Energies -1397.474425 Eh
Sum of electronic and thermal Enthalpies -1397.473481 Eh
Sum of electronic and thermal Free Energies -1397.553129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2084 -1.3594 1.5859 5.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7739 -136.3327 -136.3944 -4.9850 -5.2857 -0.2240

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