GENERAL INFO

Title: 000112202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88153
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: -1017.95090111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2483 -1.9730 -1.7487 2.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2939 -87.0382 -89.8137 -3.9367 -3.2589 3.8466

JOB |

Energies

Energy Value Units
SCF Done: -1017.95090963 Eh
Zero-point correction 0.248733 Eh
Thermal correction to Energy 0.263869 Eh
Thermal correction to Enthalpy 0.264813 Eh
Thermal correction to Gibbs Free Energy 0.204287 Eh
Sum of electronic and zero-point Energies -1017.702177 Eh
Sum of electronic and thermal Energies -1017.687040 Eh
Sum of electronic and thermal Enthalpies -1017.686096 Eh
Sum of electronic and thermal Free Energies -1017.746623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2717 -2.5852 0.4530 2.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6307 -84.0931 -92.4648 5.8625 -1.4614 -0.6496

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