GENERAL INFO

Title: 000150989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99571
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: -903.574255726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5705 -0.8803 0.7055 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2755 -76.6228 -77.9412 0.7184 -5.1234 -5.4893

JOB |

Energies

Energy Value Units
SCF Done: -903.574244899 Eh
Zero-point correction 0.216528 Eh
Thermal correction to Energy 0.229385 Eh
Thermal correction to Enthalpy 0.230329 Eh
Thermal correction to Gibbs Free Energy 0.175806 Eh
Sum of electronic and zero-point Energies -903.357717 Eh
Sum of electronic and thermal Energies -903.344860 Eh
Sum of electronic and thermal Enthalpies -903.343916 Eh
Sum of electronic and thermal Free Energies -903.398439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5983 -0.6209 -0.8611 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0185 -78.3022 -76.1614 -0.6958 -5.4216 5.1866

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