GENERAL INFO

Title: 000047961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30800
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: -941.987624957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 -3.3685 -1.9657 3.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1520 -118.6100 -128.8776 -9.4157 -1.6511 0.9478

JOB |

Energies

Energy Value Units
SCF Done: -941.987563115 Eh
Zero-point correction 0.390997 Eh
Thermal correction to Energy 0.412354 Eh
Thermal correction to Enthalpy 0.413298 Eh
Thermal correction to Gibbs Free Energy 0.338100 Eh
Sum of electronic and zero-point Energies -941.596566 Eh
Sum of electronic and thermal Energies -941.575210 Eh
Sum of electronic and thermal Enthalpies -941.574265 Eh
Sum of electronic and thermal Free Energies -941.649463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -3.2277 2.1978 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2158 -118.5959 -128.7999 9.7276 -2.5888 -1.6101

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