GENERAL INFO

Title: 000002810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1017.96592251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2449 0.5507 -2.1592 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8025 -89.2443 -98.3562 6.6153 0.1943 -0.3594

JOB |

Energies

Energy Value Units
SCF Done: -1017.96595210 Eh
Zero-point correction 0.248806 Eh
Thermal correction to Energy 0.263561 Eh
Thermal correction to Enthalpy 0.264506 Eh
Thermal correction to Gibbs Free Energy 0.205794 Eh
Sum of electronic and zero-point Energies -1017.717146 Eh
Sum of electronic and thermal Energies -1017.702391 Eh
Sum of electronic and thermal Enthalpies -1017.701446 Eh
Sum of electronic and thermal Free Energies -1017.760158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1831 0.2941 -2.2703 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5867 -90.1129 -97.4208 6.4950 1.7488 3.5043

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