GENERAL INFO

Title: 000089665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 1
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: -1054.84879116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4166 2.9659 3.2431 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9880 -102.2835 -95.6456 -1.7668 -2.0667 -5.2745

JOB |

Energies

Energy Value Units
SCF Done: -1054.84875123 Eh
Zero-point correction 0.235098 Eh
Thermal correction to Energy 0.248708 Eh
Thermal correction to Enthalpy 0.249652 Eh
Thermal correction to Gibbs Free Energy 0.193602 Eh
Sum of electronic and zero-point Energies -1054.613654 Eh
Sum of electronic and thermal Energies -1054.600043 Eh
Sum of electronic and thermal Enthalpies -1054.599099 Eh
Sum of electronic and thermal Free Energies -1054.655150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4615 0.8973 4.2974 4.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1252 -96.2444 -101.8818 -0.8660 -3.2894 -6.1625

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