GENERAL INFO

Title: 000005820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1134.28511571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2505 -2.1492 1.1421 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1480 -129.5087 -104.7350 -5.9128 0.3283 6.7182

JOB |

Energies

Energy Value Units
SCF Done: -1134.28504741 Eh
Zero-point correction 0.296979 Eh
Thermal correction to Energy 0.313962 Eh
Thermal correction to Enthalpy 0.314906 Eh
Thermal correction to Gibbs Free Energy 0.248160 Eh
Sum of electronic and zero-point Energies -1133.988069 Eh
Sum of electronic and thermal Energies -1133.971085 Eh
Sum of electronic and thermal Enthalpies -1133.970141 Eh
Sum of electronic and thermal Free Energies -1134.036887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7575 -1.9143 -0.8569 2.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7673 -125.6729 -103.8582 9.0389 0.0288 -3.8593

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