GENERAL INFO

Title: 000147603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 3
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: -1204.38024894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2318 1.5599 1.2072 7.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1826 -123.6841 -113.9099 -11.8089 -13.9383 -8.0485

JOB |

Energies

Energy Value Units
SCF Done: -1204.38028612 Eh
Zero-point correction 0.277055 Eh
Thermal correction to Energy 0.295339 Eh
Thermal correction to Enthalpy 0.296283 Eh
Thermal correction to Gibbs Free Energy 0.227545 Eh
Sum of electronic and zero-point Energies -1204.103231 Eh
Sum of electronic and thermal Energies -1204.084947 Eh
Sum of electronic and thermal Enthalpies -1204.084003 Eh
Sum of electronic and thermal Free Energies -1204.152741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3219 0.3562 -1.5669 7.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7857 -109.9041 -123.6245 -15.0951 11.6464 5.8917

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