GENERAL INFO

Title: 000292142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3
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: -1205.11987546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 -2.2107 -2.5920 3.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9941 -111.9132 -115.5248 -9.1496 -3.4974 -1.0248

JOB |

Energies

Energy Value Units
SCF Done: -1205.11984251 Eh
Zero-point correction 0.240367 Eh
Thermal correction to Energy 0.257720 Eh
Thermal correction to Enthalpy 0.258664 Eh
Thermal correction to Gibbs Free Energy 0.190808 Eh
Sum of electronic and zero-point Energies -1204.879475 Eh
Sum of electronic and thermal Energies -1204.862123 Eh
Sum of electronic and thermal Enthalpies -1204.861178 Eh
Sum of electronic and thermal Free Energies -1204.929034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 3.1346 0.4584 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9447 -108.6413 -113.1390 15.7122 -2.6520 -3.0538

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