GENERAL INFO

Title: 000202432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 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: -715.806822017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4625 1.3507 -0.4935 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3894 -102.2175 -96.8130 -1.1387 0.3548 1.1217

JOB |

Energies

Energy Value Units
SCF Done: -715.806792540 Eh
Zero-point correction 0.381991 Eh
Thermal correction to Energy 0.402577 Eh
Thermal correction to Enthalpy 0.403521 Eh
Thermal correction to Gibbs Free Energy 0.333098 Eh
Sum of electronic and zero-point Energies -715.424801 Eh
Sum of electronic and thermal Energies -715.404216 Eh
Sum of electronic and thermal Enthalpies -715.403272 Eh
Sum of electronic and thermal Free Energies -715.473695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5126 -1.3811 0.1041 2.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6153 -102.0958 -96.8478 -1.0328 0.3828 1.2048

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