GENERAL INFO

Title: 000126860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 4 O 3
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: -915.228499436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0291 0.0088 0.4492 4.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9837 -110.1560 -119.1653 -11.2838 18.1942 10.3502

JOB |

Energies

Energy Value Units
SCF Done: -915.228511532 Eh
Zero-point correction 0.366338 Eh
Thermal correction to Energy 0.388479 Eh
Thermal correction to Enthalpy 0.389423 Eh
Thermal correction to Gibbs Free Energy 0.313762 Eh
Sum of electronic and zero-point Energies -914.862173 Eh
Sum of electronic and thermal Energies -914.840033 Eh
Sum of electronic and thermal Enthalpies -914.839089 Eh
Sum of electronic and thermal Free Energies -914.914750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9768 -0.5574 0.5548 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9249 -105.8602 -121.8997 -10.5995 -19.6145 -7.2523

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