GENERAL INFO

Title: 000292375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29N3O
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: -903.443993804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2500 -1.7113 -2.6981 4.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9431 -128.0902 -133.3912 -17.9365 -12.8764 -5.6504

JOB |

Energies

Energy Value Units
SCF Done: -903.444000936 Eh
Zero-point correction 0.435071 Eh
Thermal correction to Energy 0.457713 Eh
Thermal correction to Enthalpy 0.458657 Eh
Thermal correction to Gibbs Free Energy 0.379757 Eh
Sum of electronic and zero-point Energies -903.008930 Eh
Sum of electronic and thermal Energies -902.986288 Eh
Sum of electronic and thermal Enthalpies -902.985344 Eh
Sum of electronic and thermal Free Energies -903.064244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1743 -2.5242 2.0787 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1729 -133.3307 -129.5486 21.7630 -7.1046 6.4592

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