GENERAL INFO

Title: 000042567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 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: -1014.47672177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 -3.3024 3.0303 4.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6760 -135.1730 -132.5346 13.2392 -12.4231 2.5119

JOB |

Energies

Energy Value Units
SCF Done: -1014.47670801 Eh
Zero-point correction 0.413399 Eh
Thermal correction to Energy 0.439569 Eh
Thermal correction to Enthalpy 0.440513 Eh
Thermal correction to Gibbs Free Energy 0.353002 Eh
Sum of electronic and zero-point Energies -1014.063309 Eh
Sum of electronic and thermal Energies -1014.037139 Eh
Sum of electronic and thermal Enthalpies -1014.036195 Eh
Sum of electronic and thermal Free Energies -1014.123706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3273 3.4156 2.8837 4.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8977 -137.1190 -133.8733 11.5446 10.7944 -4.0611

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