GENERAL INFO

Title: 000045841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1187.42066692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8449 -1.3886 -2.7383 4.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4912 -111.3417 -116.1319 -1.5710 -0.2620 -7.7323

JOB |

Energies

Energy Value Units
SCF Done: -1187.42067375 Eh
Zero-point correction 0.285707 Eh
Thermal correction to Energy 0.301691 Eh
Thermal correction to Enthalpy 0.302635 Eh
Thermal correction to Gibbs Free Energy 0.241496 Eh
Sum of electronic and zero-point Energies -1187.134966 Eh
Sum of electronic and thermal Energies -1187.118983 Eh
Sum of electronic and thermal Enthalpies -1187.118039 Eh
Sum of electronic and thermal Free Energies -1187.179178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 1.7025 2.6251 4.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0242 -108.2928 -119.5478 -0.2058 -1.9652 -6.1985

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