GENERAL INFO

Title: 000157298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.211387392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 4.4253 0.0021 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1580 -94.6913 -101.6858 -11.0962 -0.0234 -0.0319

JOB |

Energies

Energy Value Units
SCF Done: -691.211377055 Eh
Zero-point correction 0.306619 Eh
Thermal correction to Energy 0.324800 Eh
Thermal correction to Enthalpy 0.325744 Eh
Thermal correction to Gibbs Free Energy 0.259104 Eh
Sum of electronic and zero-point Energies -690.904758 Eh
Sum of electronic and thermal Energies -690.886577 Eh
Sum of electronic and thermal Enthalpies -690.885633 Eh
Sum of electronic and thermal Free Energies -690.952274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7108 4.3978 0.0062 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8782 -95.0754 -101.6857 -10.6495 -0.0353 -0.0221

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