GENERAL INFO

Title: 000097149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 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: -1111.35984613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -1.2953 1.4220 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9718 -96.3931 -108.0029 -2.0701 -5.7372 -5.3379

JOB |

Energies

Energy Value Units
SCF Done: -1111.35988220 Eh
Zero-point correction 0.270123 Eh
Thermal correction to Energy 0.287066 Eh
Thermal correction to Enthalpy 0.288010 Eh
Thermal correction to Gibbs Free Energy 0.223495 Eh
Sum of electronic and zero-point Energies -1111.089760 Eh
Sum of electronic and thermal Energies -1111.072816 Eh
Sum of electronic and thermal Enthalpies -1111.071872 Eh
Sum of electronic and thermal Free Energies -1111.136387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 1.6501 -0.9982 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9105 -94.5208 -109.1346 -0.4024 7.5256 -0.9950

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