GENERAL INFO

Title: 000035377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 3
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: -1205.14836816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7450 0.6821 3.2304 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8155 -108.7205 -104.4161 12.9129 -11.6102 6.4142

JOB |

Energies

Energy Value Units
SCF Done: -1205.14839309 Eh
Zero-point correction 0.239827 Eh
Thermal correction to Energy 0.257101 Eh
Thermal correction to Enthalpy 0.258045 Eh
Thermal correction to Gibbs Free Energy 0.191144 Eh
Sum of electronic and zero-point Energies -1204.908566 Eh
Sum of electronic and thermal Energies -1204.891293 Eh
Sum of electronic and thermal Enthalpies -1204.890348 Eh
Sum of electronic and thermal Free Energies -1204.957249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1404 0.7894 2.6766 4.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7386 -108.6142 -104.3828 11.6187 -11.8191 8.5542

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