GENERAL INFO

Title: 000046221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 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: -1402.19303456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1972 0.4122 -3.4232 3.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6223 -97.6401 -100.5392 -8.5837 -2.0739 -2.2568

JOB |

Energies

Energy Value Units
SCF Done: -1402.19306598 Eh
Zero-point correction 0.235408 Eh
Thermal correction to Energy 0.250566 Eh
Thermal correction to Enthalpy 0.251510 Eh
Thermal correction to Gibbs Free Energy 0.189981 Eh
Sum of electronic and zero-point Energies -1401.957658 Eh
Sum of electronic and thermal Energies -1401.942500 Eh
Sum of electronic and thermal Enthalpies -1401.941556 Eh
Sum of electronic and thermal Free Energies -1402.003085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 -3.3275 0.8636 3.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9361 -96.5136 -98.5848 2.4531 7.6772 2.3300

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