GENERAL INFO

Title: 000252024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO4
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: -1280.30484051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2805 -0.6917 -0.7696 1.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4039 -102.1960 -112.7956 9.9045 -0.9645 -2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1280.30484423 Eh
Zero-point correction 0.245088 Eh
Thermal correction to Energy 0.263282 Eh
Thermal correction to Enthalpy 0.264226 Eh
Thermal correction to Gibbs Free Energy 0.194586 Eh
Sum of electronic and zero-point Energies -1280.059756 Eh
Sum of electronic and thermal Energies -1280.041562 Eh
Sum of electronic and thermal Enthalpies -1280.040618 Eh
Sum of electronic and thermal Free Energies -1280.110259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2459 0.2928 1.0011 1.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5050 -101.9753 -112.7354 -9.3869 -4.2138 2.7626

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