GENERAL INFO

Title: 000044242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -824.936880024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7270 -2.9931 1.1521 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3914 -108.9523 -116.8138 5.2703 -7.8007 -5.4740

JOB |

Energies

Energy Value Units
SCF Done: -824.936846022 Eh
Zero-point correction 0.378293 Eh
Thermal correction to Energy 0.400170 Eh
Thermal correction to Enthalpy 0.401114 Eh
Thermal correction to Gibbs Free Energy 0.324545 Eh
Sum of electronic and zero-point Energies -824.558553 Eh
Sum of electronic and thermal Energies -824.536676 Eh
Sum of electronic and thermal Enthalpies -824.535732 Eh
Sum of electronic and thermal Free Energies -824.612301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7471 3.1263 0.6632 3.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0032 -107.6202 -118.1069 6.6618 7.3941 4.1451

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