GENERAL INFO

Title: 000146321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 2
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: -976.228857900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5430 0.7868 4.6442 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0245 -124.0218 -138.6526 -3.5432 -21.3709 4.6064

JOB |

Energies

Energy Value Units
SCF Done: -976.228905104 Eh
Zero-point correction 0.396149 Eh
Thermal correction to Energy 0.418713 Eh
Thermal correction to Enthalpy 0.419657 Eh
Thermal correction to Gibbs Free Energy 0.341802 Eh
Sum of electronic and zero-point Energies -975.832756 Eh
Sum of electronic and thermal Energies -975.810193 Eh
Sum of electronic and thermal Enthalpies -975.809248 Eh
Sum of electronic and thermal Free Energies -975.887103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5561 1.7771 -4.3606 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1328 -122.2024 -140.1444 8.5652 -19.6394 -1.6018

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