GENERAL INFO

Title: 000014621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9190
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: -1096.24436693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7645 0.1829 2.1024 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5224 -101.1587 -113.9352 0.2480 -11.7635 3.9402

JOB |

Energies

Energy Value Units
SCF Done: -1096.24433724 Eh
Zero-point correction 0.291161 Eh
Thermal correction to Energy 0.307694 Eh
Thermal correction to Enthalpy 0.308638 Eh
Thermal correction to Gibbs Free Energy 0.244212 Eh
Sum of electronic and zero-point Energies -1095.953176 Eh
Sum of electronic and thermal Energies -1095.936643 Eh
Sum of electronic and thermal Enthalpies -1095.935699 Eh
Sum of electronic and thermal Free Energies -1096.000125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9343 1.1709 1.5675 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1044 -100.4325 -112.4971 -4.3187 -8.8988 -3.0904

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