GENERAL INFO

Title: 000054375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34817
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: -1631.72993010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8716 0.1041 -2.0433 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3021 -128.2502 -127.8783 5.2404 -12.5441 1.1709

JOB |

Energies

Energy Value Units
SCF Done: -1631.72981010 Eh
Zero-point correction 0.294291 Eh
Thermal correction to Energy 0.312556 Eh
Thermal correction to Enthalpy 0.313500 Eh
Thermal correction to Gibbs Free Energy 0.245193 Eh
Sum of electronic and zero-point Energies -1631.435519 Eh
Sum of electronic and thermal Energies -1631.417254 Eh
Sum of electronic and thermal Enthalpies -1631.416310 Eh
Sum of electronic and thermal Free Energies -1631.484618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0015 0.2666 -1.7581 4.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9716 -128.6340 -125.5799 5.0490 -10.4315 1.0224

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