GENERAL INFO

Title: 000050590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1281.21779626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3552 1.8623 1.7105 3.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5268 -120.0749 -113.2648 7.3807 16.6573 3.2242

JOB |

Energies

Energy Value Units
SCF Done: -1281.21776475 Eh
Zero-point correction 0.252751 Eh
Thermal correction to Energy 0.270155 Eh
Thermal correction to Enthalpy 0.271099 Eh
Thermal correction to Gibbs Free Energy 0.205095 Eh
Sum of electronic and zero-point Energies -1280.965014 Eh
Sum of electronic and thermal Energies -1280.947610 Eh
Sum of electronic and thermal Enthalpies -1280.946666 Eh
Sum of electronic and thermal Free Energies -1281.012670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7661 -0.8213 -1.9018 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4708 -117.9544 -112.8843 -4.2054 -16.5523 7.4328

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