GENERAL INFO

Title: 000297768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO
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: -1054.87327485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2419 1.8588 -0.2889 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3007 -97.4910 -97.5380 -3.4052 0.1106 0.7836

JOB |

Energies

Energy Value Units
SCF Done: -1054.87325143 Eh
Zero-point correction 0.235767 Eh
Thermal correction to Energy 0.249436 Eh
Thermal correction to Enthalpy 0.250380 Eh
Thermal correction to Gibbs Free Energy 0.194031 Eh
Sum of electronic and zero-point Energies -1054.637484 Eh
Sum of electronic and thermal Energies -1054.623815 Eh
Sum of electronic and thermal Enthalpies -1054.622871 Eh
Sum of electronic and thermal Free Energies -1054.679220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8007 -2.3067 -0.0394 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3558 -100.1663 -97.4285 -1.6636 -0.2821 -0.3788

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