GENERAL INFO

Title: 000299289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO3
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: -1282.43079886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1540 -4.8367 -1.8355 5.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7453 -125.7801 -120.5088 -12.5587 -4.9916 -2.8597

JOB |

Energies

Energy Value Units
SCF Done: -1282.43080462 Eh
Zero-point correction 0.273154 Eh
Thermal correction to Energy 0.292662 Eh
Thermal correction to Enthalpy 0.293606 Eh
Thermal correction to Gibbs Free Energy 0.222746 Eh
Sum of electronic and zero-point Energies -1282.157650 Eh
Sum of electronic and thermal Energies -1282.138143 Eh
Sum of electronic and thermal Enthalpies -1282.137199 Eh
Sum of electronic and thermal Free Energies -1282.208058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 4.8474 -2.1321 5.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8005 -122.1111 -121.3118 -14.9773 6.6354 2.8918

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