GENERAL INFO

Title: 000055839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -1015.63897965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2313 6.2669 -7.1495 9.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9319 -132.8558 -142.5406 1.9944 -9.2489 7.9881

JOB |

Energies

Energy Value Units
SCF Done: -1015.63896665 Eh
Zero-point correction 0.434741 Eh
Thermal correction to Energy 0.461106 Eh
Thermal correction to Enthalpy 0.462051 Eh
Thermal correction to Gibbs Free Energy 0.376814 Eh
Sum of electronic and zero-point Energies -1015.204225 Eh
Sum of electronic and thermal Energies -1015.177860 Eh
Sum of electronic and thermal Enthalpies -1015.176916 Eh
Sum of electronic and thermal Free Energies -1015.262153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9183 9.7187 0.2776 9.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4040 -143.7128 -130.6588 -11.5917 -4.3514 -4.2984

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