GENERAL INFO

Title: 000244313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.547622645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3641 0.0228 -0.1790 4.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9486 -107.6662 -111.1626 -7.3447 -3.8592 0.1286

JOB |

Energies

Energy Value Units
SCF Done: -859.547529199 Eh
Zero-point correction 0.334018 Eh
Thermal correction to Energy 0.352302 Eh
Thermal correction to Enthalpy 0.353246 Eh
Thermal correction to Gibbs Free Energy 0.287155 Eh
Sum of electronic and zero-point Energies -859.213512 Eh
Sum of electronic and thermal Energies -859.195227 Eh
Sum of electronic and thermal Enthalpies -859.194283 Eh
Sum of electronic and thermal Free Energies -859.260374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3309 0.4929 -0.2755 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0878 -109.6723 -111.3519 -9.3149 4.4830 0.4671

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