GENERAL INFO

Title: 000033036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2
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: -1189.55802465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3509 -0.4231 -0.8910 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3770 -109.2907 -114.6051 1.8491 2.4158 -3.3743

JOB |

Energies

Energy Value Units
SCF Done: -1189.55803566 Eh
Zero-point correction 0.311964 Eh
Thermal correction to Energy 0.330403 Eh
Thermal correction to Enthalpy 0.331348 Eh
Thermal correction to Gibbs Free Energy 0.262893 Eh
Sum of electronic and zero-point Energies -1189.246071 Eh
Sum of electronic and thermal Energies -1189.227632 Eh
Sum of electronic and thermal Enthalpies -1189.226688 Eh
Sum of electronic and thermal Free Energies -1189.295143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3198 0.2691 1.0808 4.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4682 -108.2947 -115.3361 -2.1560 -2.5398 -2.1736

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