GENERAL INFO

Title: 000213392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO3
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: -1398.92919833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 -5.1836 1.3865 5.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3859 -130.9515 -139.1185 8.7395 1.3112 -2.5979

JOB |

Energies

Energy Value Units
SCF Done: -1398.92918543 Eh
Zero-point correction 0.333859 Eh
Thermal correction to Energy 0.356182 Eh
Thermal correction to Enthalpy 0.357127 Eh
Thermal correction to Gibbs Free Energy 0.278976 Eh
Sum of electronic and zero-point Energies -1398.595326 Eh
Sum of electronic and thermal Energies -1398.573003 Eh
Sum of electronic and thermal Enthalpies -1398.572059 Eh
Sum of electronic and thermal Free Energies -1398.650209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4042 2.5213 -1.9231 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3730 -123.9706 -138.6539 5.9181 -3.4027 0.1663

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