GENERAL INFO

Title: 000260586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N3O2
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: -746.722550809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1819 2.2312 -4.3533 8.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1836 -99.0869 -99.9016 -9.9165 19.6335 6.1190

JOB |

Energies

Energy Value Units
SCF Done: -746.722544818 Eh
Zero-point correction 0.338193 Eh
Thermal correction to Energy 0.358151 Eh
Thermal correction to Enthalpy 0.359095 Eh
Thermal correction to Gibbs Free Energy 0.286650 Eh
Sum of electronic and zero-point Energies -746.384352 Eh
Sum of electronic and thermal Energies -746.364394 Eh
Sum of electronic and thermal Enthalpies -746.363450 Eh
Sum of electronic and thermal Free Energies -746.435895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8826 5.4033 3.4215 8.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1780 -112.3542 -92.7936 17.2592 10.1936 -10.0437

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