GENERAL INFO

Title: 000048111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 3
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: -941.975488624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0346 0.7592 -2.4410 3.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7716 -117.7859 -130.5785 2.3297 -2.5539 2.9285

JOB |

Energies

Energy Value Units
SCF Done: -941.975409636 Eh
Zero-point correction 0.391074 Eh
Thermal correction to Energy 0.412526 Eh
Thermal correction to Enthalpy 0.413471 Eh
Thermal correction to Gibbs Free Energy 0.337749 Eh
Sum of electronic and zero-point Energies -941.584336 Eh
Sum of electronic and thermal Energies -941.562883 Eh
Sum of electronic and thermal Enthalpies -941.561939 Eh
Sum of electronic and thermal Free Energies -941.637660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0353 -0.9292 2.3806 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3511 -118.1875 -130.3462 -2.5881 2.7742 3.8483

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