GENERAL INFO

Title: 000210869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN2O
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: -1340.82736234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8989 -4.1399 1.9451 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7288 -140.8297 -123.8315 -2.2415 0.1700 1.5893

JOB |

Energies

Energy Value Units
SCF Done: -1340.82737653 Eh
Zero-point correction 0.328844 Eh
Thermal correction to Energy 0.348987 Eh
Thermal correction to Enthalpy 0.349932 Eh
Thermal correction to Gibbs Free Energy 0.277235 Eh
Sum of electronic and zero-point Energies -1340.498532 Eh
Sum of electronic and thermal Energies -1340.478389 Eh
Sum of electronic and thermal Enthalpies -1340.477445 Eh
Sum of electronic and thermal Free Energies -1340.550141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0745 4.4313 0.7635 4.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5754 -137.3445 -127.5052 3.8096 -0.2237 -7.2340

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