GENERAL INFO

Title: 000188571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.342938179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 2.7726 0.1506 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3746 -94.1108 -118.3468 -3.1918 -3.5248 5.9863

JOB |

Energies

Energy Value Units
SCF Done: -766.342921773 Eh
Zero-point correction 0.315674 Eh
Thermal correction to Energy 0.332430 Eh
Thermal correction to Enthalpy 0.333374 Eh
Thermal correction to Gibbs Free Energy 0.270416 Eh
Sum of electronic and zero-point Energies -766.027248 Eh
Sum of electronic and thermal Energies -766.010492 Eh
Sum of electronic and thermal Enthalpies -766.009548 Eh
Sum of electronic and thermal Free Energies -766.072505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3714 -2.4019 -0.8921 2.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3061 -98.8591 -113.5795 0.0491 7.7197 9.4629

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