GENERAL INFO

Title: 000209580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -731.623564190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 -0.3334 -0.6361 0.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3007 -99.9712 -109.7096 -5.6137 -10.2245 1.4998

JOB |

Energies

Energy Value Units
SCF Done: -731.623521781 Eh
Zero-point correction 0.356882 Eh
Thermal correction to Energy 0.374941 Eh
Thermal correction to Enthalpy 0.375886 Eh
Thermal correction to Gibbs Free Energy 0.310904 Eh
Sum of electronic and zero-point Energies -731.266640 Eh
Sum of electronic and thermal Energies -731.248580 Eh
Sum of electronic and thermal Enthalpies -731.247636 Eh
Sum of electronic and thermal Free Energies -731.312618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 -0.6901 0.2845 0.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6810 -104.6537 -107.2814 10.1694 -3.6288 4.9024

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