GENERAL INFO

Title: 000082566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1016.78756634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5056 3.4015 2.7015 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3158 -91.2288 -95.6822 1.2379 3.0458 -4.2111

JOB |

Energies

Energy Value Units
SCF Done: -1016.78759491 Eh
Zero-point correction 0.225883 Eh
Thermal correction to Energy 0.240705 Eh
Thermal correction to Enthalpy 0.241649 Eh
Thermal correction to Gibbs Free Energy 0.182188 Eh
Sum of electronic and zero-point Energies -1016.561712 Eh
Sum of electronic and thermal Energies -1016.546890 Eh
Sum of electronic and thermal Enthalpies -1016.545946 Eh
Sum of electronic and thermal Free Energies -1016.605407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3443 -2.3726 -3.6572 4.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1343 -88.3826 -98.8956 0.6942 -2.4100 -1.8575

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