GENERAL INFO

Title: 000191657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 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: -1058.14856483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3422 -1.0386 2.0985 4.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9017 -104.2980 -100.3181 -0.2450 5.4775 1.8503

JOB |

Energies

Energy Value Units
SCF Done: -1058.14863067 Eh
Zero-point correction 0.285124 Eh
Thermal correction to Energy 0.300563 Eh
Thermal correction to Enthalpy 0.301508 Eh
Thermal correction to Gibbs Free Energy 0.241340 Eh
Sum of electronic and zero-point Energies -1057.863507 Eh
Sum of electronic and thermal Energies -1057.848067 Eh
Sum of electronic and thermal Enthalpies -1057.847123 Eh
Sum of electronic and thermal Free Energies -1057.907291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7379 1.3929 0.8600 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0066 -102.6102 -99.8922 -1.0739 -2.7788 2.8088

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