GENERAL INFO

Title: 000205513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN
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: -1172.34868794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1401 -2.2371 1.9525 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1066 -123.4904 -120.5491 5.3015 -5.2109 10.4327

JOB |

Energies

Energy Value Units
SCF Done: -1172.34876755 Eh
Zero-point correction 0.305620 Eh
Thermal correction to Energy 0.321955 Eh
Thermal correction to Enthalpy 0.322900 Eh
Thermal correction to Gibbs Free Energy 0.260219 Eh
Sum of electronic and zero-point Energies -1172.043147 Eh
Sum of electronic and thermal Energies -1172.026812 Eh
Sum of electronic and thermal Enthalpies -1172.025868 Eh
Sum of electronic and thermal Free Energies -1172.088549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6848 0.0296 1.7055 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2620 -113.3502 -118.1965 0.0688 10.0794 -0.1433

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