GENERAL INFO

Title: 000244371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2N
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: -1401.01451205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9742 1.0644 2.3780 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9475 -108.2701 -91.9477 -9.5661 2.0558 -3.3136

JOB |

Energies

Energy Value Units
SCF Done: -1401.01449913 Eh
Zero-point correction 0.215625 Eh
Thermal correction to Energy 0.229198 Eh
Thermal correction to Enthalpy 0.230142 Eh
Thermal correction to Gibbs Free Energy 0.171969 Eh
Sum of electronic and zero-point Energies -1400.798874 Eh
Sum of electronic and thermal Energies -1400.785301 Eh
Sum of electronic and thermal Enthalpies -1400.784357 Eh
Sum of electronic and thermal Free Energies -1400.842531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6037 1.4883 2.4287 3.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3066 -98.4003 -92.9051 -7.7240 -3.8754 -4.8549

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