GENERAL INFO

Title: 000029103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1248.65675213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9345 -0.3870 -1.0554 1.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3000 -114.9306 -125.3849 4.4912 1.8706 1.4866

JOB |

Energies

Energy Value Units
SCF Done: -1248.65667859 Eh
Zero-point correction 0.327054 Eh
Thermal correction to Energy 0.347117 Eh
Thermal correction to Enthalpy 0.348061 Eh
Thermal correction to Gibbs Free Energy 0.273649 Eh
Sum of electronic and zero-point Energies -1248.329625 Eh
Sum of electronic and thermal Energies -1248.309562 Eh
Sum of electronic and thermal Enthalpies -1248.308618 Eh
Sum of electronic and thermal Free Energies -1248.383030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8753 0.4159 1.0942 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6175 -117.6943 -124.2184 -4.4505 -3.1986 2.3558

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