GENERAL INFO

Title: 000058698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -846.951080674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 -0.5672 -0.2213 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4328 -116.9521 -125.9077 1.5418 0.2569 -0.4457

JOB |

Energies

Energy Value Units
SCF Done: -846.951076382 Eh
Zero-point correction 0.401123 Eh
Thermal correction to Energy 0.420542 Eh
Thermal correction to Enthalpy 0.421486 Eh
Thermal correction to Gibbs Free Energy 0.351490 Eh
Sum of electronic and zero-point Energies -846.549954 Eh
Sum of electronic and thermal Energies -846.530535 Eh
Sum of electronic and thermal Enthalpies -846.529590 Eh
Sum of electronic and thermal Free Energies -846.599587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 0.5663 -0.2357 0.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2810 -116.9093 -125.9256 1.7176 -0.3399 0.2239

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