GENERAL INFO

Title: 000209939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122645
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: -941.955963759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -2.3065 -2.6980 3.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4652 -127.2580 -129.8338 -18.3721 -11.2898 -5.2903

JOB |

Energies

Energy Value Units
SCF Done: -941.956014564 Eh
Zero-point correction 0.390426 Eh
Thermal correction to Energy 0.412206 Eh
Thermal correction to Enthalpy 0.413150 Eh
Thermal correction to Gibbs Free Energy 0.335249 Eh
Sum of electronic and zero-point Energies -941.565588 Eh
Sum of electronic and thermal Energies -941.543808 Eh
Sum of electronic and thermal Enthalpies -941.542864 Eh
Sum of electronic and thermal Free Energies -941.620765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4373 -1.7325 -0.6829 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2586 -115.6542 -125.0542 -1.7762 1.8720 -2.8010

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