GENERAL INFO

Title: 000251100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N3O3
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: -1013.24350033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5678 0.0666 -0.8569 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4110 -126.3486 -138.9203 -0.9431 -6.2724 -4.7997

JOB |

Energies

Energy Value Units
SCF Done: -1013.24351694 Eh
Zero-point correction 0.396434 Eh
Thermal correction to Energy 0.418108 Eh
Thermal correction to Enthalpy 0.419052 Eh
Thermal correction to Gibbs Free Energy 0.343712 Eh
Sum of electronic and zero-point Energies -1012.847083 Eh
Sum of electronic and thermal Energies -1012.825409 Eh
Sum of electronic and thermal Enthalpies -1012.824465 Eh
Sum of electronic and thermal Free Energies -1012.899805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5073 0.2116 0.9395 1.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7237 -125.2351 -141.0665 0.0744 -5.0541 2.7694

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