GENERAL INFO

Title: 000104167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -844.971038382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8140 -2.7287 1.1702 5.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2406 -107.3364 -116.9040 -0.2571 -2.5337 2.3396

JOB |

Energies

Energy Value Units
SCF Done: -844.971039468 Eh
Zero-point correction 0.379448 Eh
Thermal correction to Energy 0.401653 Eh
Thermal correction to Enthalpy 0.402598 Eh
Thermal correction to Gibbs Free Energy 0.326373 Eh
Sum of electronic and zero-point Energies -844.591591 Eh
Sum of electronic and thermal Energies -844.569386 Eh
Sum of electronic and thermal Enthalpies -844.568442 Eh
Sum of electronic and thermal Free Energies -844.644666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0463 2.2483 1.2114 5.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2077 -114.9119 -109.1761 -2.1182 1.8886 4.4375

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