GENERAL INFO

Title: 000189352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1112.27409425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7469 -4.0004 -0.2257 4.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4103 -110.0757 -108.4374 -14.7270 2.2771 -1.7067

JOB |

Energies

Energy Value Units
SCF Done: -1112.27411263 Eh
Zero-point correction 0.277938 Eh
Thermal correction to Energy 0.294431 Eh
Thermal correction to Enthalpy 0.295375 Eh
Thermal correction to Gibbs Free Energy 0.233297 Eh
Sum of electronic and zero-point Energies -1111.996175 Eh
Sum of electronic and thermal Energies -1111.979682 Eh
Sum of electronic and thermal Enthalpies -1111.978738 Eh
Sum of electronic and thermal Free Energies -1112.040816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6780 -3.5467 -1.1027 4.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1915 -116.5639 -109.9334 -16.6559 -2.1666 -4.3787

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