GENERAL INFO

Title: 000014609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1096.24173538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 1.9675 -0.5724 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7391 -105.2664 -110.0936 8.5717 -1.4195 5.9487

JOB |

Energies

Energy Value Units
SCF Done: -1096.24169955 Eh
Zero-point correction 0.291408 Eh
Thermal correction to Energy 0.307865 Eh
Thermal correction to Enthalpy 0.308810 Eh
Thermal correction to Gibbs Free Energy 0.245054 Eh
Sum of electronic and zero-point Energies -1095.950291 Eh
Sum of electronic and thermal Energies -1095.933834 Eh
Sum of electronic and thermal Enthalpies -1095.932890 Eh
Sum of electronic and thermal Free Energies -1095.996646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3571 -1.3592 0.8065 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3493 -100.4061 -111.7542 -4.2667 2.9356 3.1381

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