GENERAL INFO

Title: 000294413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O2
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: -767.484504410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 -2.3036 1.3845 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2385 -104.0616 -100.8719 -9.0521 -0.6398 3.9254

JOB |

Energies

Energy Value Units
SCF Done: -767.484508814 Eh
Zero-point correction 0.327450 Eh
Thermal correction to Energy 0.348646 Eh
Thermal correction to Enthalpy 0.349590 Eh
Thermal correction to Gibbs Free Energy 0.274527 Eh
Sum of electronic and zero-point Energies -767.157059 Eh
Sum of electronic and thermal Energies -767.135863 Eh
Sum of electronic and thermal Enthalpies -767.134919 Eh
Sum of electronic and thermal Free Energies -767.209981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5284 2.4970 0.8575 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3979 -102.9622 -99.3296 -4.9616 1.6822 -3.2375

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