GENERAL INFO

Title: 000265990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29ClN6O4
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: -1752.88537417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1661 -1.9838 -0.2677 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7421 -174.2761 -191.3384 0.6271 -1.3462 13.7720

JOB |

Energies

Energy Value Units
SCF Done: -1752.88514483 Eh
Zero-point correction 0.469316 Eh
Thermal correction to Energy 0.498041 Eh
Thermal correction to Enthalpy 0.498985 Eh
Thermal correction to Gibbs Free Energy 0.404989 Eh
Sum of electronic and zero-point Energies -1752.415829 Eh
Sum of electronic and thermal Energies -1752.387104 Eh
Sum of electronic and thermal Enthalpies -1752.386160 Eh
Sum of electronic and thermal Free Energies -1752.480156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1471 1.9971 -0.1592 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7260 -172.8000 -192.8558 0.7207 0.4371 -12.6807

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