GENERAL INFO

Title: 000116060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108810
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: -976.268181036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6136 -0.6842 1.1222 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2782 -127.8971 -141.1723 3.9956 -10.7821 0.2818

JOB |

Energies

Energy Value Units
SCF Done: -976.268060152 Eh
Zero-point correction 0.397569 Eh
Thermal correction to Energy 0.418500 Eh
Thermal correction to Enthalpy 0.419444 Eh
Thermal correction to Gibbs Free Energy 0.345774 Eh
Sum of electronic and zero-point Energies -975.870491 Eh
Sum of electronic and thermal Energies -975.849560 Eh
Sum of electronic and thermal Enthalpies -975.848616 Eh
Sum of electronic and thermal Free Energies -975.922286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 -1.0256 1.0748 2.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3536 -141.0354 -128.6941 -9.4777 4.1838 3.2106

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