GENERAL INFO

Title: 000178108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 2 O 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: -1262.60847880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 1.5940 2.1141 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8040 -133.6697 -123.1064 -15.9779 1.5627 -3.4487

JOB |

Energies

Energy Value Units
SCF Done: -1262.60841156 Eh
Zero-point correction 0.287014 Eh
Thermal correction to Energy 0.305546 Eh
Thermal correction to Enthalpy 0.306491 Eh
Thermal correction to Gibbs Free Energy 0.238722 Eh
Sum of electronic and zero-point Energies -1262.321397 Eh
Sum of electronic and thermal Energies -1262.302865 Eh
Sum of electronic and thermal Enthalpies -1262.301921 Eh
Sum of electronic and thermal Free Energies -1262.369689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2055 1.6136 2.1201 2.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9234 -130.0567 -123.2875 -17.7592 1.4618 -3.2256

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