GENERAL INFO

Title: 000016826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 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: -1095.31354637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1132 -1.3451 -1.2968 2.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9926 -100.4402 -108.5208 -9.8322 -9.1005 1.8562

JOB |

Energies

Energy Value Units
SCF Done: -1095.31355787 Eh
Zero-point correction 0.281529 Eh
Thermal correction to Energy 0.299244 Eh
Thermal correction to Enthalpy 0.300188 Eh
Thermal correction to Gibbs Free Energy 0.233413 Eh
Sum of electronic and zero-point Energies -1095.032029 Eh
Sum of electronic and thermal Energies -1095.014314 Eh
Sum of electronic and thermal Enthalpies -1095.013370 Eh
Sum of electronic and thermal Free Energies -1095.080144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 1.4244 1.2782 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7955 -107.0509 -101.2932 -10.0985 -9.5594 2.3298

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