GENERAL INFO

Title: 000072573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 1
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: -901.068705309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6744 0.5325 -0.7060 2.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3041 -117.4278 -130.6684 -5.0546 2.5592 3.7231

JOB |

Energies

Energy Value Units
SCF Done: -901.068692367 Eh
Zero-point correction 0.392280 Eh
Thermal correction to Energy 0.414404 Eh
Thermal correction to Enthalpy 0.415349 Eh
Thermal correction to Gibbs Free Energy 0.339078 Eh
Sum of electronic and zero-point Energies -900.676412 Eh
Sum of electronic and thermal Energies -900.654288 Eh
Sum of electronic and thermal Enthalpies -900.653344 Eh
Sum of electronic and thermal Free Energies -900.729615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 0.3368 -0.9221 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2303 -116.4252 -131.2879 -3.4012 4.1361 -1.9036

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