GENERAL INFO

Title: 000048676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.735457984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2676 -6.1186 2.0045 6.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9015 -60.1672 -96.3738 13.2575 -0.8378 7.2827

JOB |

Energies

Energy Value Units
SCF Done: -782.735476223 Eh
Zero-point correction 0.313245 Eh
Thermal correction to Energy 0.331806 Eh
Thermal correction to Enthalpy 0.332750 Eh
Thermal correction to Gibbs Free Energy 0.266212 Eh
Sum of electronic and zero-point Energies -782.422232 Eh
Sum of electronic and thermal Energies -782.403670 Eh
Sum of electronic and thermal Enthalpies -782.402726 Eh
Sum of electronic and thermal Free Energies -782.469264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8567 -3.6346 2.6045 5.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8327 -65.3709 -98.6813 9.6548 1.5979 -2.6158

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