GENERAL INFO

Title: 000031486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 4
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: -1057.55305406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3039 2.6980 0.0468 2.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9223 -130.7983 -142.3676 -8.3727 6.4970 -3.9076

JOB |

Energies

Energy Value Units
SCF Done: -1057.55301951 Eh
Zero-point correction 0.441436 Eh
Thermal correction to Energy 0.468792 Eh
Thermal correction to Enthalpy 0.469736 Eh
Thermal correction to Gibbs Free Energy 0.377327 Eh
Sum of electronic and zero-point Energies -1057.111583 Eh
Sum of electronic and thermal Energies -1057.084227 Eh
Sum of electronic and thermal Enthalpies -1057.083283 Eh
Sum of electronic and thermal Free Energies -1057.175692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1247 -2.7591 0.3205 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5450 -128.3443 -143.0601 -11.1747 -4.2965 2.1709

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