GENERAL INFO

Title: 000286158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O4
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: -1127.63676272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7805 -1.5626 -3.7423 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0028 -142.4237 -151.3990 24.2689 13.6811 -3.4112

JOB |

Energies

Energy Value Units
SCF Done: -1127.63675777 Eh
Zero-point correction 0.423432 Eh
Thermal correction to Energy 0.449574 Eh
Thermal correction to Enthalpy 0.450518 Eh
Thermal correction to Gibbs Free Energy 0.363583 Eh
Sum of electronic and zero-point Energies -1127.213326 Eh
Sum of electronic and thermal Energies -1127.187184 Eh
Sum of electronic and thermal Enthalpies -1127.186240 Eh
Sum of electronic and thermal Free Energies -1127.273175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7519 1.7363 3.6787 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8641 -144.1541 -150.5733 -24.4861 -13.3149 -3.8623

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