GENERAL INFO

Title: 000034531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 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: -858.710266205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5709 -3.2547 0.2206 4.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6186 -114.6451 -106.1925 0.3498 -1.8899 -0.7180

JOB |

Energies

Energy Value Units
SCF Done: -858.710270815 Eh
Zero-point correction 0.322621 Eh
Thermal correction to Energy 0.343418 Eh
Thermal correction to Enthalpy 0.344362 Eh
Thermal correction to Gibbs Free Energy 0.272433 Eh
Sum of electronic and zero-point Energies -858.387649 Eh
Sum of electronic and thermal Energies -858.366853 Eh
Sum of electronic and thermal Enthalpies -858.365909 Eh
Sum of electronic and thermal Free Energies -858.437838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7715 3.0932 0.0752 4.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6111 -114.5873 -106.3516 1.3745 0.6429 -0.1270

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