GENERAL INFO

Title: 000031968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -903.558935001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -2.4756 1.0739 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4815 -83.6263 -75.0435 12.8937 -3.1963 2.0335

JOB |

Energies

Energy Value Units
SCF Done: -903.558946110 Eh
Zero-point correction 0.217160 Eh
Thermal correction to Energy 0.229607 Eh
Thermal correction to Enthalpy 0.230551 Eh
Thermal correction to Gibbs Free Energy 0.176414 Eh
Sum of electronic and zero-point Energies -903.341786 Eh
Sum of electronic and thermal Energies -903.329340 Eh
Sum of electronic and thermal Enthalpies -903.328395 Eh
Sum of electronic and thermal Free Energies -903.382532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 2.5143 0.2278 2.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3100 -78.9210 -75.7228 -10.8822 -3.8339 -2.7751

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