GENERAL INFO

Title: 000299076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O
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: -707.190205518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2442 -5.0852 2.5179 5.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6508 -98.2578 -97.8396 -15.0199 7.4693 0.0472

JOB |

Energies

Energy Value Units
SCF Done: -707.190197659 Eh
Zero-point correction 0.297261 Eh
Thermal correction to Energy 0.313494 Eh
Thermal correction to Enthalpy 0.314438 Eh
Thermal correction to Gibbs Free Energy 0.253237 Eh
Sum of electronic and zero-point Energies -706.892937 Eh
Sum of electronic and thermal Energies -706.876704 Eh
Sum of electronic and thermal Enthalpies -706.875759 Eh
Sum of electronic and thermal Free Energies -706.936960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3203 5.1921 2.2805 5.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2253 -94.0281 -98.3625 -17.1288 -6.3418 0.1931

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