GENERAL INFO

Title: 000027512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -707.185257961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8352 4.2648 0.2519 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3217 -93.4764 -95.5989 -3.2459 -1.7733 -6.2765

JOB |

Energies

Energy Value Units
SCF Done: -707.185221836 Eh
Zero-point correction 0.295270 Eh
Thermal correction to Energy 0.312458 Eh
Thermal correction to Enthalpy 0.313402 Eh
Thermal correction to Gibbs Free Energy 0.248336 Eh
Sum of electronic and zero-point Energies -706.889952 Eh
Sum of electronic and thermal Energies -706.872764 Eh
Sum of electronic and thermal Enthalpies -706.871820 Eh
Sum of electronic and thermal Free Energies -706.936886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9770 4.2085 0.0122 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9203 -94.5471 -94.8676 2.8749 -1.4467 6.4368

Report data Creative Commons License
This HTML file Creative Commons License