GENERAL INFO

Title: 000220488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O3
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: -766.554004271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 0.4696 -2.4033 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1036 -96.5713 -96.6426 13.7446 1.1551 -5.8568

JOB |

Energies

Energy Value Units
SCF Done: -766.553941501 Eh
Zero-point correction 0.328516 Eh
Thermal correction to Energy 0.345716 Eh
Thermal correction to Enthalpy 0.346661 Eh
Thermal correction to Gibbs Free Energy 0.281920 Eh
Sum of electronic and zero-point Energies -766.225425 Eh
Sum of electronic and thermal Energies -766.208225 Eh
Sum of electronic and thermal Enthalpies -766.207281 Eh
Sum of electronic and thermal Free Energies -766.272021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 1.0436 -2.2320 2.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7853 -96.0881 -99.4081 13.7597 3.8561 -5.8815

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