GENERAL INFO

Title: 000063847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1243.90446117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5464 -3.3117 -1.4361 5.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8818 -118.3066 -125.3910 -1.2091 9.5191 2.7083

JOB |

Energies

Energy Value Units
SCF Done: -1243.90440365 Eh
Zero-point correction 0.321581 Eh
Thermal correction to Energy 0.341322 Eh
Thermal correction to Enthalpy 0.342266 Eh
Thermal correction to Gibbs Free Energy 0.271713 Eh
Sum of electronic and zero-point Energies -1243.582822 Eh
Sum of electronic and thermal Energies -1243.563082 Eh
Sum of electronic and thermal Enthalpies -1243.562138 Eh
Sum of electronic and thermal Free Energies -1243.632691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7305 -4.0834 1.7643 5.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0067 -116.9149 -125.6897 0.0588 10.4932 -1.1074

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