GENERAL INFO

Title: 000051899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -959.222799161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6798 -0.4213 1.0381 1.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6269 -124.4627 -130.1390 -2.3671 8.2353 -3.0765

JOB |

Energies

Energy Value Units
SCF Done: -959.222778457 Eh
Zero-point correction 0.399401 Eh
Thermal correction to Energy 0.422244 Eh
Thermal correction to Enthalpy 0.423188 Eh
Thermal correction to Gibbs Free Energy 0.344918 Eh
Sum of electronic and zero-point Energies -958.823377 Eh
Sum of electronic and thermal Energies -958.800535 Eh
Sum of electronic and thermal Enthalpies -958.799591 Eh
Sum of electronic and thermal Free Energies -958.877860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6355 0.2592 -1.1166 1.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2841 -125.6033 -129.7222 1.1257 -8.3482 -3.6355

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