GENERAL INFO

Title: 000089451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 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: -1631.69988329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9039 1.7766 0.0886 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1394 -134.3531 -127.5049 8.7124 2.5019 -1.7533

JOB |

Energies

Energy Value Units
SCF Done: -1631.69988083 Eh
Zero-point correction 0.290289 Eh
Thermal correction to Energy 0.309912 Eh
Thermal correction to Enthalpy 0.310857 Eh
Thermal correction to Gibbs Free Energy 0.239501 Eh
Sum of electronic and zero-point Energies -1631.409592 Eh
Sum of electronic and thermal Energies -1631.389968 Eh
Sum of electronic and thermal Enthalpies -1631.389024 Eh
Sum of electronic and thermal Free Energies -1631.460380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6447 2.0211 0.0082 2.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2758 -131.0037 -128.6164 -6.8246 5.3687 2.2947

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