GENERAL INFO

Title: 000027360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3
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: -842.737534700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4456 -0.8575 1.0269 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1238 -118.4215 -107.2407 -1.7402 5.9924 0.5907

JOB |

Energies

Energy Value Units
SCF Done: -842.737526211 Eh
Zero-point correction 0.338582 Eh
Thermal correction to Energy 0.358946 Eh
Thermal correction to Enthalpy 0.359890 Eh
Thermal correction to Gibbs Free Energy 0.287966 Eh
Sum of electronic and zero-point Energies -842.398944 Eh
Sum of electronic and thermal Energies -842.378580 Eh
Sum of electronic and thermal Enthalpies -842.377636 Eh
Sum of electronic and thermal Free Energies -842.449560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4033 -0.9613 -0.9494 1.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7417 -118.5778 -107.6571 2.3636 6.0154 0.3319

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