GENERAL INFO

Title: 000293333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN
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: -1018.90061283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8773 1.7003 -1.6384 2.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9041 -94.0657 -99.5639 -3.3517 -6.4585 0.3002

JOB |

Energies

Energy Value Units
SCF Done: -1018.90060590 Eh
Zero-point correction 0.258636 Eh
Thermal correction to Energy 0.272033 Eh
Thermal correction to Enthalpy 0.272977 Eh
Thermal correction to Gibbs Free Energy 0.217940 Eh
Sum of electronic and zero-point Energies -1018.641970 Eh
Sum of electronic and thermal Energies -1018.628573 Eh
Sum of electronic and thermal Enthalpies -1018.627629 Eh
Sum of electronic and thermal Free Energies -1018.682666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -1.7721 1.6494 2.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6643 -92.6408 -99.5955 3.8915 6.4208 0.5829

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