GENERAL INFO

Title: 000290941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.936426386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 -0.5638 -1.0904 1.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8243 -92.6144 -98.1597 -2.9690 -1.6385 1.3282

JOB |

Energies

Energy Value Units
SCF Done: -689.936477145 Eh
Zero-point correction 0.285800 Eh
Thermal correction to Energy 0.301647 Eh
Thermal correction to Enthalpy 0.302592 Eh
Thermal correction to Gibbs Free Energy 0.243027 Eh
Sum of electronic and zero-point Energies -689.650677 Eh
Sum of electronic and thermal Energies -689.634830 Eh
Sum of electronic and thermal Enthalpies -689.633886 Eh
Sum of electronic and thermal Free Energies -689.693450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4542 0.6695 0.9879 1.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4213 -92.1838 -98.2487 4.2803 2.9264 0.7762

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