GENERAL INFO

Title: 000059490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37690
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: -941.947114251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9110 -0.3600 1.0140 3.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3917 -122.0755 -129.5077 -3.9169 -2.9691 2.9558

JOB |

Energies

Energy Value Units
SCF Done: -941.947086410 Eh
Zero-point correction 0.387806 Eh
Thermal correction to Energy 0.410375 Eh
Thermal correction to Enthalpy 0.411320 Eh
Thermal correction to Gibbs Free Energy 0.333315 Eh
Sum of electronic and zero-point Energies -941.559280 Eh
Sum of electronic and thermal Energies -941.536711 Eh
Sum of electronic and thermal Enthalpies -941.535767 Eh
Sum of electronic and thermal Free Energies -941.613771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9045 -0.5432 -0.9508 3.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0382 -120.1156 -129.6419 2.2044 1.7330 3.4779

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