GENERAL INFO

Title: 000222712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.523872318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8426 4.1927 1.0333 4.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3208 -107.2308 -122.6135 -9.9822 -3.4376 -7.7202

JOB |

Energies

Energy Value Units
SCF Done: -858.523863824 Eh
Zero-point correction 0.312900 Eh
Thermal correction to Energy 0.331814 Eh
Thermal correction to Enthalpy 0.332758 Eh
Thermal correction to Gibbs Free Energy 0.263222 Eh
Sum of electronic and zero-point Energies -858.210963 Eh
Sum of electronic and thermal Energies -858.192050 Eh
Sum of electronic and thermal Enthalpies -858.191106 Eh
Sum of electronic and thermal Free Energies -858.260642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0045 4.0926 1.1292 4.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7754 -105.6570 -123.0065 -9.9837 -4.0444 -7.5003

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