GENERAL INFO

Title: 000236653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO3
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: -1281.22253359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9796 -3.5675 0.4491 3.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1868 -127.0328 -119.7249 -8.9880 10.4346 6.0600

JOB |

Energies

Energy Value Units
SCF Done: -1281.22248815 Eh
Zero-point correction 0.252455 Eh
Thermal correction to Energy 0.270766 Eh
Thermal correction to Enthalpy 0.271710 Eh
Thermal correction to Gibbs Free Energy 0.203503 Eh
Sum of electronic and zero-point Energies -1280.970033 Eh
Sum of electronic and thermal Energies -1280.951723 Eh
Sum of electronic and thermal Enthalpies -1280.950778 Eh
Sum of electronic and thermal Free Energies -1281.018985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8210 -3.4091 1.2616 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5246 -130.7868 -116.3418 12.1631 4.6657 -0.7741

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