GENERAL INFO

Title: 000261447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O2
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: -977.382115944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 0.1583 1.2462 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2559 -134.6152 -127.4091 2.4728 -5.4283 -0.9636

JOB |

Energies

Energy Value Units
SCF Done: -977.382032247 Eh
Zero-point correction 0.414739 Eh
Thermal correction to Energy 0.438961 Eh
Thermal correction to Enthalpy 0.439905 Eh
Thermal correction to Gibbs Free Energy 0.356350 Eh
Sum of electronic and zero-point Energies -976.967293 Eh
Sum of electronic and thermal Energies -976.943071 Eh
Sum of electronic and thermal Enthalpies -976.942127 Eh
Sum of electronic and thermal Free Energies -977.025683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8784 -1.2076 0.2308 1.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5277 -127.8004 -134.2192 4.6567 4.7242 0.2357

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