GENERAL INFO

Title: 000223958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO3
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: -868.320023544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2795 0.8883 0.6720 3.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9400 -117.6937 -116.1249 -10.0501 -9.2248 -6.3376

JOB |

Energies

Energy Value Units
SCF Done: -868.319948481 Eh
Zero-point correction 0.420507 Eh
Thermal correction to Energy 0.443041 Eh
Thermal correction to Enthalpy 0.443985 Eh
Thermal correction to Gibbs Free Energy 0.365279 Eh
Sum of electronic and zero-point Energies -867.899442 Eh
Sum of electronic and thermal Energies -867.876908 Eh
Sum of electronic and thermal Enthalpies -867.875964 Eh
Sum of electronic and thermal Free Energies -867.954669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2750 -0.2634 -1.0955 3.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4842 -112.0410 -121.8888 -4.2543 -13.2072 -4.1264

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