GENERAL INFO

Title: 000126986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 O 2
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: -845.903196100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9637 -1.4938 -0.8888 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3243 -112.3026 -114.2764 3.1677 -4.7053 2.2496

JOB |

Energies

Energy Value Units
SCF Done: -845.903148697 Eh
Zero-point correction 0.390793 Eh
Thermal correction to Energy 0.411051 Eh
Thermal correction to Enthalpy 0.411995 Eh
Thermal correction to Gibbs Free Energy 0.339806 Eh
Sum of electronic and zero-point Energies -845.512355 Eh
Sum of electronic and thermal Energies -845.492098 Eh
Sum of electronic and thermal Enthalpies -845.491154 Eh
Sum of electronic and thermal Free Energies -845.563342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9579 -1.4165 -1.0110 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8831 -112.8532 -114.1141 3.4221 -3.9613 2.7151

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