GENERAL INFO

Title: 000041368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 O 2
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: -1317.81130315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8361 -0.7474 -2.3134 2.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3662 -134.0814 -120.1729 -0.3103 8.9333 4.4967

JOB |

Energies

Energy Value Units
SCF Done: -1317.81137065 Eh
Zero-point correction 0.300753 Eh
Thermal correction to Energy 0.320532 Eh
Thermal correction to Enthalpy 0.321476 Eh
Thermal correction to Gibbs Free Energy 0.250145 Eh
Sum of electronic and zero-point Energies -1317.510618 Eh
Sum of electronic and thermal Energies -1317.490839 Eh
Sum of electronic and thermal Enthalpies -1317.489895 Eh
Sum of electronic and thermal Free Energies -1317.561226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5262 -0.7969 2.3873 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9477 -134.9877 -118.9149 1.7908 6.9320 -4.9383

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