GENERAL INFO

Title: 000017544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -633.456803933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5195 -0.0489 2.9159 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4982 -84.8193 -91.7380 -0.3974 0.1278 -2.4791

JOB |

Energies

Energy Value Units
SCF Done: -633.456765776 Eh
Zero-point correction 0.327428 Eh
Thermal correction to Energy 0.345315 Eh
Thermal correction to Enthalpy 0.346259 Eh
Thermal correction to Gibbs Free Energy 0.278981 Eh
Sum of electronic and zero-point Energies -633.129338 Eh
Sum of electronic and thermal Energies -633.111450 Eh
Sum of electronic and thermal Enthalpies -633.110506 Eh
Sum of electronic and thermal Free Energies -633.177785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4533 -0.0729 -2.9263 2.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4964 -84.7838 -92.3487 0.4488 0.2328 2.3067

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