GENERAL INFO

Title: 000003052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 3 O 1
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: -632.291068659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 0.5791 3.1207 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9962 -85.4876 -92.2167 0.9331 -5.1489 0.9442

JOB |

Energies

Energy Value Units
SCF Done: -632.291044934 Eh
Zero-point correction 0.308465 Eh
Thermal correction to Energy 0.324425 Eh
Thermal correction to Enthalpy 0.325369 Eh
Thermal correction to Gibbs Free Energy 0.263976 Eh
Sum of electronic and zero-point Energies -631.982580 Eh
Sum of electronic and thermal Energies -631.966620 Eh
Sum of electronic and thermal Enthalpies -631.965676 Eh
Sum of electronic and thermal Free Energies -632.027069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0958 0.5141 -3.1307 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9160 -85.4645 -92.5843 -1.3650 -4.9016 -0.7115

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