GENERAL INFO

Title: 000226372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24ClNO4
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: -1476.55618490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8843 0.6808 3.9402 7.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2825 -142.6961 -146.4988 -11.4208 -4.6688 -0.3713

JOB |

Energies

Energy Value Units
SCF Done: -1476.55624034 Eh
Zero-point correction 0.383113 Eh
Thermal correction to Energy 0.408651 Eh
Thermal correction to Enthalpy 0.409595 Eh
Thermal correction to Gibbs Free Energy 0.323345 Eh
Sum of electronic and zero-point Energies -1476.173127 Eh
Sum of electronic and thermal Energies -1476.147590 Eh
Sum of electronic and thermal Enthalpies -1476.146645 Eh
Sum of electronic and thermal Free Energies -1476.232895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4342 -2.5782 3.7990 7.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8089 -139.1877 -145.1239 -7.3048 5.4892 0.2234

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