GENERAL INFO

Title: 000031059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 1
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: -864.152434618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9817 1.2491 0.0023 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4844 -113.1609 -125.5934 11.9671 2.2625 2.8293

JOB |

Energies

Energy Value Units
SCF Done: -864.152432825 Eh
Zero-point correction 0.409163 Eh
Thermal correction to Energy 0.430329 Eh
Thermal correction to Enthalpy 0.431274 Eh
Thermal correction to Gibbs Free Energy 0.356985 Eh
Sum of electronic and zero-point Energies -863.743270 Eh
Sum of electronic and thermal Energies -863.722103 Eh
Sum of electronic and thermal Enthalpies -863.721159 Eh
Sum of electronic and thermal Free Energies -863.795448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9829 1.2464 0.0447 2.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1503 -113.3006 -125.4723 12.1448 2.5416 3.0542

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