GENERAL INFO

Title: 000058447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35363
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: -922.136975072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3394 1.5452 -1.6575 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6031 -123.9038 -127.9826 0.1605 6.0991 4.8618

JOB |

Energies

Energy Value Units
SCF Done: -922.136953510 Eh
Zero-point correction 0.401356 Eh
Thermal correction to Energy 0.423738 Eh
Thermal correction to Enthalpy 0.424682 Eh
Thermal correction to Gibbs Free Energy 0.348322 Eh
Sum of electronic and zero-point Energies -921.735598 Eh
Sum of electronic and thermal Energies -921.713215 Eh
Sum of electronic and thermal Enthalpies -921.712271 Eh
Sum of electronic and thermal Free Energies -921.788632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3729 -1.5261 1.6681 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5815 -124.0451 -128.1588 -0.6030 -5.7349 5.0260

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