GENERAL INFO

Title: 000026712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2
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: -1034.97931588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3354 3.2614 0.7775 3.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2248 -84.7374 -97.9531 -10.5867 -2.1599 0.0787

JOB |

Energies

Energy Value Units
SCF Done: -1034.97932548 Eh
Zero-point correction 0.245231 Eh
Thermal correction to Energy 0.260003 Eh
Thermal correction to Enthalpy 0.260948 Eh
Thermal correction to Gibbs Free Energy 0.204052 Eh
Sum of electronic and zero-point Energies -1034.734095 Eh
Sum of electronic and thermal Energies -1034.719322 Eh
Sum of electronic and thermal Enthalpies -1034.718378 Eh
Sum of electronic and thermal Free Energies -1034.775274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8654 3.0211 0.6462 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7510 -80.1830 -98.0502 -6.3795 -1.7836 -0.5292

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