GENERAL INFO

Title: 000026242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -943.208494861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7048 1.2282 -1.6529 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9731 -114.8790 -129.0859 1.8840 9.3829 -4.5527

JOB |

Energies

Energy Value Units
SCF Done: -943.208439303 Eh
Zero-point correction 0.410518 Eh
Thermal correction to Energy 0.433955 Eh
Thermal correction to Enthalpy 0.434899 Eh
Thermal correction to Gibbs Free Energy 0.354324 Eh
Sum of electronic and zero-point Energies -942.797921 Eh
Sum of electronic and thermal Energies -942.774484 Eh
Sum of electronic and thermal Enthalpies -942.773540 Eh
Sum of electronic and thermal Free Energies -942.854115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6823 -1.5683 1.3972 4.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3767 -113.6213 -130.5493 0.5873 -9.2979 -2.0319

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