GENERAL INFO

Title: 000196461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -520.485413832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 1.5468 -0.8614 1.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8514 -73.3884 -72.4678 2.0385 4.4495 -4.5049

JOB |

Energies

Energy Value Units
SCF Done: -520.485334433 Eh
Zero-point correction 0.252745 Eh
Thermal correction to Energy 0.264310 Eh
Thermal correction to Enthalpy 0.265255 Eh
Thermal correction to Gibbs Free Energy 0.217120 Eh
Sum of electronic and zero-point Energies -520.232589 Eh
Sum of electronic and thermal Energies -520.221024 Eh
Sum of electronic and thermal Enthalpies -520.220080 Eh
Sum of electronic and thermal Free Energies -520.268214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -1.5501 -0.8484 1.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7347 -73.4233 -72.4576 1.9075 -4.2543 4.7487

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