GENERAL INFO

Title: 000285395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN3O2
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: -1319.02803726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3564 8.9162 1.2358 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2425 -122.3330 -130.0129 -13.4559 -4.3556 0.2979

JOB |

Energies

Energy Value Units
SCF Done: -1319.02802457 Eh
Zero-point correction 0.322285 Eh
Thermal correction to Energy 0.344383 Eh
Thermal correction to Enthalpy 0.345327 Eh
Thermal correction to Gibbs Free Energy 0.268716 Eh
Sum of electronic and zero-point Energies -1318.705740 Eh
Sum of electronic and thermal Energies -1318.683642 Eh
Sum of electronic and thermal Enthalpies -1318.682697 Eh
Sum of electronic and thermal Free Energies -1318.759309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7582 8.9004 0.7489 9.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1202 -118.5713 -130.2202 -13.2640 -3.4354 -0.7692

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