GENERAL INFO

Title: 000179811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1018.33494128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8090 0.3927 2.0918 2.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4079 -124.8098 -139.3341 1.8685 7.0961 4.4000

JOB |

Energies

Energy Value Units
SCF Done: -1018.33482414 Eh
Zero-point correction 0.415537 Eh
Thermal correction to Energy 0.440108 Eh
Thermal correction to Enthalpy 0.441053 Eh
Thermal correction to Gibbs Free Energy 0.356719 Eh
Sum of electronic and zero-point Energies -1017.919287 Eh
Sum of electronic and thermal Energies -1017.894716 Eh
Sum of electronic and thermal Enthalpies -1017.893772 Eh
Sum of electronic and thermal Free Energies -1017.978105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5758 -0.2140 -2.1918 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3313 -125.7614 -136.6120 -1.4024 -9.2680 6.4687

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