GENERAL INFO

Title: 000081582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52992
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: -901.075755065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9789 -1.8293 -1.7366 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3986 -123.5895 -129.0022 1.9198 5.9440 -4.9059

JOB |

Energies

Energy Value Units
SCF Done: -901.075771684 Eh
Zero-point correction 0.396699 Eh
Thermal correction to Energy 0.416359 Eh
Thermal correction to Enthalpy 0.417303 Eh
Thermal correction to Gibbs Free Energy 0.347188 Eh
Sum of electronic and zero-point Energies -900.679073 Eh
Sum of electronic and thermal Energies -900.659413 Eh
Sum of electronic and thermal Enthalpies -900.658469 Eh
Sum of electronic and thermal Free Energies -900.728583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0893 1.9117 1.4260 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7186 -124.8812 -128.0837 -1.7731 -4.7840 -5.6404

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