GENERAL INFO

Title: 000117643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 O 4
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: -1358.80087812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6981 -0.6043 0.4453 1.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2371 -113.3026 -121.3452 -4.0391 -8.3001 8.1789

JOB |

Energies

Energy Value Units
SCF Done: -1358.80078574 Eh
Zero-point correction 0.298778 Eh
Thermal correction to Energy 0.319977 Eh
Thermal correction to Enthalpy 0.320921 Eh
Thermal correction to Gibbs Free Energy 0.245994 Eh
Sum of electronic and zero-point Energies -1358.502008 Eh
Sum of electronic and thermal Energies -1358.480809 Eh
Sum of electronic and thermal Enthalpies -1358.479865 Eh
Sum of electronic and thermal Free Energies -1358.554792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7020 0.5210 -0.5355 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2266 -112.7484 -123.3353 4.9815 7.2276 6.5087

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