GENERAL INFO

Title: 000064475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -638.259969864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4740 1.4339 1.4202 2.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0732 -95.2732 -90.0939 0.2672 1.4970 -1.1156

JOB |

Energies

Energy Value Units
SCF Done: -638.259954654 Eh
Zero-point correction 0.340218 Eh
Thermal correction to Energy 0.354472 Eh
Thermal correction to Enthalpy 0.355416 Eh
Thermal correction to Gibbs Free Energy 0.300456 Eh
Sum of electronic and zero-point Energies -637.919736 Eh
Sum of electronic and thermal Energies -637.905483 Eh
Sum of electronic and thermal Enthalpies -637.904539 Eh
Sum of electronic and thermal Free Energies -637.959498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4994 -1.3390 -1.5019 2.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1396 -95.0398 -90.2920 -0.0085 -1.3744 -1.4111

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