GENERAL INFO

Title: 000294724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO3
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: -1243.10982917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4565 0.9924 -1.1742 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4781 -114.6053 -110.9591 -10.8312 8.1482 4.0877

JOB |

Energies

Energy Value Units
SCF Done: -1243.10980287 Eh
Zero-point correction 0.244452 Eh
Thermal correction to Energy 0.262803 Eh
Thermal correction to Enthalpy 0.263747 Eh
Thermal correction to Gibbs Free Energy 0.194022 Eh
Sum of electronic and zero-point Energies -1242.865351 Eh
Sum of electronic and thermal Energies -1242.847000 Eh
Sum of electronic and thermal Enthalpies -1242.846056 Eh
Sum of electronic and thermal Free Energies -1242.915781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6576 -0.9682 0.8942 2.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0837 -111.4276 -108.9721 13.2068 -5.7692 1.3660

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