GENERAL INFO

Title: 000295345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O
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: -746.486529229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 -3.4644 1.1979 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2038 -102.1587 -104.9622 4.8357 -7.3020 -5.5139

JOB |

Energies

Energy Value Units
SCF Done: -746.486494059 Eh
Zero-point correction 0.324037 Eh
Thermal correction to Energy 0.343322 Eh
Thermal correction to Enthalpy 0.344266 Eh
Thermal correction to Gibbs Free Energy 0.272578 Eh
Sum of electronic and zero-point Energies -746.162457 Eh
Sum of electronic and thermal Energies -746.143172 Eh
Sum of electronic and thermal Enthalpies -746.142228 Eh
Sum of electronic and thermal Free Energies -746.213916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7257 3.6131 -0.6918 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9729 -101.0080 -106.3026 -4.9477 6.7976 -4.9474

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