GENERAL INFO

Title: 000091875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58816
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: -867.105532785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5266 -0.2881 -5.1768 5.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6557 -113.3162 -129.7859 1.5600 -3.3768 0.2858

JOB |

Energies

Energy Value Units
SCF Done: -867.105486271 Eh
Zero-point correction 0.401210 Eh
Thermal correction to Energy 0.423087 Eh
Thermal correction to Enthalpy 0.424031 Eh
Thermal correction to Gibbs Free Energy 0.349160 Eh
Sum of electronic and zero-point Energies -866.704276 Eh
Sum of electronic and thermal Energies -866.682399 Eh
Sum of electronic and thermal Enthalpies -866.681455 Eh
Sum of electronic and thermal Free Energies -866.756326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 0.1261 -5.1832 5.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5675 -113.4735 -129.9006 1.2091 3.1075 -0.8358

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