GENERAL INFO

Title: 000256596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N3O
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: -632.292077749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2864 -2.6457 3.8515 6.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7926 -87.1096 -90.7542 -12.4285 -1.7931 12.9015

JOB |

Energies

Energy Value Units
SCF Done: -632.292045913 Eh
Zero-point correction 0.304573 Eh
Thermal correction to Energy 0.322670 Eh
Thermal correction to Enthalpy 0.323615 Eh
Thermal correction to Gibbs Free Energy 0.254859 Eh
Sum of electronic and zero-point Energies -631.987473 Eh
Sum of electronic and thermal Energies -631.969375 Eh
Sum of electronic and thermal Enthalpies -631.968431 Eh
Sum of electronic and thermal Free Energies -632.037187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7341 -3.6768 -3.5696 6.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5818 -93.5904 -87.8552 10.8056 -5.0162 -12.3640

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