GENERAL INFO

Title: 000200452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1059.35997287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 -0.6369 -0.8992 1.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8746 -105.2814 -99.1405 -1.5462 -8.3606 -1.7379

JOB |

Energies

Energy Value Units
SCF Done: -1059.35990392 Eh
Zero-point correction 0.306915 Eh
Thermal correction to Energy 0.323403 Eh
Thermal correction to Enthalpy 0.324347 Eh
Thermal correction to Gibbs Free Energy 0.261396 Eh
Sum of electronic and zero-point Energies -1059.052989 Eh
Sum of electronic and thermal Energies -1059.036501 Eh
Sum of electronic and thermal Enthalpies -1059.035557 Eh
Sum of electronic and thermal Free Energies -1059.098508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0932 0.4772 0.7535 1.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8650 -104.8005 -98.1654 -0.7974 7.1289 1.7904

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