GENERAL INFO

Title: 000033910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 27 N 3 O 4
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: -975.510807785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 0.1024 2.1961 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7043 -122.6631 -121.2765 16.7925 -2.6934 3.3742

JOB |

Energies

Energy Value Units
SCF Done: -975.510824022 Eh
Zero-point correction 0.403282 Eh
Thermal correction to Energy 0.428344 Eh
Thermal correction to Enthalpy 0.429289 Eh
Thermal correction to Gibbs Free Energy 0.341276 Eh
Sum of electronic and zero-point Energies -975.107542 Eh
Sum of electronic and thermal Energies -975.082480 Eh
Sum of electronic and thermal Enthalpies -975.081535 Eh
Sum of electronic and thermal Free Energies -975.169548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 -0.1263 2.2060 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7547 -123.8764 -121.4578 15.6707 2.6403 -3.1080

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