GENERAL INFO

Title: 000059598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 1 N 3 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: -1280.80103735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9348 -1.7384 0.5802 10.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7583 -125.1736 -129.1192 10.1118 -1.6852 -1.1642

JOB |

Energies

Energy Value Units
SCF Done: -1280.80101343 Eh
Zero-point correction 0.304741 Eh
Thermal correction to Energy 0.323699 Eh
Thermal correction to Enthalpy 0.324644 Eh
Thermal correction to Gibbs Free Energy 0.255953 Eh
Sum of electronic and zero-point Energies -1280.496272 Eh
Sum of electronic and thermal Energies -1280.477314 Eh
Sum of electronic and thermal Enthalpies -1280.476370 Eh
Sum of electronic and thermal Free Energies -1280.545061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0189 1.2317 -0.4031 10.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4763 -125.8187 -129.2588 -11.5665 1.2155 -0.8433

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