GENERAL INFO

Title: 000024196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 O 2
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: -713.424813583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0689 -0.1783 -0.6540 1.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6629 -99.5688 -98.0308 -4.7627 2.6462 -1.2597

JOB |

Energies

Energy Value Units
SCF Done: -713.424805777 Eh
Zero-point correction 0.345783 Eh
Thermal correction to Energy 0.360969 Eh
Thermal correction to Enthalpy 0.361913 Eh
Thermal correction to Gibbs Free Energy 0.302774 Eh
Sum of electronic and zero-point Energies -713.079023 Eh
Sum of electronic and thermal Energies -713.063837 Eh
Sum of electronic and thermal Enthalpies -713.062893 Eh
Sum of electronic and thermal Free Energies -713.122032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0680 -0.1819 0.6544 1.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6401 -99.6111 -98.0677 4.7520 2.6120 1.2645

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