GENERAL INFO

Title: 000130519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1302.78039916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6029 1.3949 -1.4858 2.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5568 -128.4588 -123.9715 11.6250 5.4838 3.8524

JOB |

Energies

Energy Value Units
SCF Done: -1302.78043927 Eh
Zero-point correction 0.323490 Eh
Thermal correction to Energy 0.342990 Eh
Thermal correction to Enthalpy 0.343934 Eh
Thermal correction to Gibbs Free Energy 0.275583 Eh
Sum of electronic and zero-point Energies -1302.456949 Eh
Sum of electronic and thermal Energies -1302.437450 Eh
Sum of electronic and thermal Enthalpies -1302.436505 Eh
Sum of electronic and thermal Free Energies -1302.504856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 1.0727 1.3713 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4784 -123.2632 -123.9129 -12.6145 5.4011 -4.3589

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