GENERAL INFO

Title: 000045856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1210.52565015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6119 -1.7499 2.2444 2.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3196 -114.2628 -118.2757 5.0249 5.3347 1.7854

JOB |

Energies

Energy Value Units
SCF Done: -1210.52565466 Eh
Zero-point correction 0.319352 Eh
Thermal correction to Energy 0.339242 Eh
Thermal correction to Enthalpy 0.340186 Eh
Thermal correction to Gibbs Free Energy 0.270344 Eh
Sum of electronic and zero-point Energies -1210.206303 Eh
Sum of electronic and thermal Energies -1210.186413 Eh
Sum of electronic and thermal Enthalpies -1210.185469 Eh
Sum of electronic and thermal Free Energies -1210.255311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9092 -2.7481 0.3142 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2934 -117.3768 -116.4147 -0.1340 7.7372 2.3700

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