GENERAL INFO

Title: 000209855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -708.381010437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9545 -2.8621 0.2388 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2884 -110.8343 -89.8397 3.2322 -0.6847 3.3012

JOB |

Energies

Energy Value Units
SCF Done: -708.380980035 Eh
Zero-point correction 0.315828 Eh
Thermal correction to Energy 0.334673 Eh
Thermal correction to Enthalpy 0.335618 Eh
Thermal correction to Gibbs Free Energy 0.266546 Eh
Sum of electronic and zero-point Energies -708.065152 Eh
Sum of electronic and thermal Energies -708.046307 Eh
Sum of electronic and thermal Enthalpies -708.045362 Eh
Sum of electronic and thermal Free Energies -708.114434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0501 0.7099 -2.6058 5.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4246 -89.9818 -109.1541 0.5210 -3.2789 3.5782

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