GENERAL INFO

Title: 000052342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -868.036376370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3299 0.6464 0.9382 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6570 -118.4264 -123.9955 -0.2358 -6.0627 0.2440

JOB |

Energies

Energy Value Units
SCF Done: -868.036256218 Eh
Zero-point correction 0.406443 Eh
Thermal correction to Energy 0.428497 Eh
Thermal correction to Enthalpy 0.429441 Eh
Thermal correction to Gibbs Free Energy 0.352410 Eh
Sum of electronic and zero-point Energies -867.629814 Eh
Sum of electronic and thermal Energies -867.607759 Eh
Sum of electronic and thermal Enthalpies -867.606815 Eh
Sum of electronic and thermal Free Energies -867.683846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 0.9450 -0.5650 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3491 -118.9897 -123.4692 3.7655 -4.8620 2.2229

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