GENERAL INFO

Title: 000071851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 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: -795.205335184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 -0.0947 0.5089 0.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2820 -116.4987 -118.0939 -1.4759 -2.7489 -3.3105

JOB |

Energies

Energy Value Units
SCF Done: -795.205299702 Eh
Zero-point correction 0.446370 Eh
Thermal correction to Energy 0.467562 Eh
Thermal correction to Enthalpy 0.468506 Eh
Thermal correction to Gibbs Free Energy 0.395707 Eh
Sum of electronic and zero-point Energies -794.758930 Eh
Sum of electronic and thermal Energies -794.737737 Eh
Sum of electronic and thermal Enthalpies -794.736793 Eh
Sum of electronic and thermal Free Energies -794.809592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7105 -0.0638 -0.5319 0.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2385 -116.6705 -118.2065 1.3508 -2.6197 3.4707

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