GENERAL INFO

Title: 000200508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -922.122239989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2727 -0.5106 1.4743 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8233 -119.1357 -129.2249 -2.2583 2.5215 6.9627

JOB |

Energies

Energy Value Units
SCF Done: -922.122211710 Eh
Zero-point correction 0.399610 Eh
Thermal correction to Energy 0.421787 Eh
Thermal correction to Enthalpy 0.422731 Eh
Thermal correction to Gibbs Free Energy 0.346917 Eh
Sum of electronic and zero-point Energies -921.722601 Eh
Sum of electronic and thermal Energies -921.700425 Eh
Sum of electronic and thermal Enthalpies -921.699480 Eh
Sum of electronic and thermal Free Energies -921.775295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 -0.1642 -1.5166 1.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5111 -116.5460 -131.9945 1.2148 1.1460 -4.0569

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