GENERAL INFO

Title: 000099859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -867.045839619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1426 0.5833 1.7350 1.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4617 -112.8880 -120.6111 4.6743 5.5526 -3.1585

JOB |

Energies

Energy Value Units
SCF Done: -867.045820259 Eh
Zero-point correction 0.401893 Eh
Thermal correction to Energy 0.422895 Eh
Thermal correction to Enthalpy 0.423840 Eh
Thermal correction to Gibbs Free Energy 0.350129 Eh
Sum of electronic and zero-point Energies -866.643927 Eh
Sum of electronic and thermal Energies -866.622925 Eh
Sum of electronic and thermal Enthalpies -866.621981 Eh
Sum of electronic and thermal Free Energies -866.695692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1462 0.6116 -1.7246 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1744 -113.4929 -120.3592 -4.7399 5.4163 3.5390

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