GENERAL INFO

Title: 000129461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67188
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: -942.039630470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1560 1.8049 0.8962 6.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7090 -118.6025 -130.9733 -6.9312 -0.3407 -5.4055

JOB |

Energies

Energy Value Units
SCF Done: -942.039575115 Eh
Zero-point correction 0.387966 Eh
Thermal correction to Energy 0.411073 Eh
Thermal correction to Enthalpy 0.412017 Eh
Thermal correction to Gibbs Free Energy 0.334221 Eh
Sum of electronic and zero-point Energies -941.651610 Eh
Sum of electronic and thermal Energies -941.628502 Eh
Sum of electronic and thermal Enthalpies -941.627558 Eh
Sum of electronic and thermal Free Energies -941.705354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9094 -2.5137 -0.8459 6.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2180 -120.6653 -130.8722 8.1854 -0.3129 -5.4536

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