GENERAL INFO

Title: 000010358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7659
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: -844.937339554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1988 1.4273 1.0293 2.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2215 -102.8904 -115.5259 -7.2423 -0.8654 -4.5630

JOB |

Energies

Energy Value Units
SCF Done: -844.937331353 Eh
Zero-point correction 0.377976 Eh
Thermal correction to Energy 0.400937 Eh
Thermal correction to Enthalpy 0.401881 Eh
Thermal correction to Gibbs Free Energy 0.322471 Eh
Sum of electronic and zero-point Energies -844.559355 Eh
Sum of electronic and thermal Energies -844.536394 Eh
Sum of electronic and thermal Enthalpies -844.535450 Eh
Sum of electronic and thermal Free Energies -844.614860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 1.1416 -1.2842 2.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9701 -100.9273 -116.6325 7.3069 -2.2257 1.7064

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