GENERAL INFO

Title: 000227104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2O4
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: -1567.51866910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 -2.6961 -0.0494 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9786 -150.1063 -153.8581 -0.1205 1.1612 -0.3851

JOB |

Energies

Energy Value Units
SCF Done: -1567.51865953 Eh
Zero-point correction 0.357829 Eh
Thermal correction to Energy 0.385115 Eh
Thermal correction to Enthalpy 0.386059 Eh
Thermal correction to Gibbs Free Energy 0.296941 Eh
Sum of electronic and zero-point Energies -1567.160830 Eh
Sum of electronic and thermal Energies -1567.133545 Eh
Sum of electronic and thermal Enthalpies -1567.132601 Eh
Sum of electronic and thermal Free Energies -1567.221718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 -2.6934 0.0224 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9486 -149.9523 -153.8901 0.4236 0.0189 -0.0578

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