GENERAL INFO

Title: 000091874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -639.498584487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 -0.8503 3.4187 3.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1894 -94.2520 -98.6831 -1.4136 -4.4226 3.2675

JOB |

Energies

Energy Value Units
SCF Done: -639.498620036 Eh
Zero-point correction 0.360119 Eh
Thermal correction to Energy 0.376614 Eh
Thermal correction to Enthalpy 0.377558 Eh
Thermal correction to Gibbs Free Energy 0.317299 Eh
Sum of electronic and zero-point Energies -639.138501 Eh
Sum of electronic and thermal Energies -639.122006 Eh
Sum of electronic and thermal Enthalpies -639.121062 Eh
Sum of electronic and thermal Free Energies -639.181321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 0.2348 -3.5179 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3351 -93.1329 -99.2916 2.2386 4.2473 2.4207

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