GENERAL INFO

Title: 000021670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1225.42401137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 1.9167 -3.0793 4.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3075 -121.8201 -115.2728 2.5459 -4.0093 -0.5984

JOB |

Energies

Energy Value Units
SCF Done: -1225.42399963 Eh
Zero-point correction 0.289910 Eh
Thermal correction to Energy 0.306860 Eh
Thermal correction to Enthalpy 0.307805 Eh
Thermal correction to Gibbs Free Energy 0.242262 Eh
Sum of electronic and zero-point Energies -1225.134089 Eh
Sum of electronic and thermal Energies -1225.117139 Eh
Sum of electronic and thermal Enthalpies -1225.116195 Eh
Sum of electronic and thermal Free Energies -1225.181738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9012 2.0157 3.0218 4.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8071 -121.8632 -115.4774 -3.0246 -4.7679 0.5806

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