GENERAL INFO

Title: 000224175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2
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: -766.334569699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7118 -1.6073 -0.1072 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1092 -83.6201 -104.4021 -5.1805 1.3284 -2.2304

JOB |

Energies

Energy Value Units
SCF Done: -766.334570791 Eh
Zero-point correction 0.310150 Eh
Thermal correction to Energy 0.328321 Eh
Thermal correction to Enthalpy 0.329265 Eh
Thermal correction to Gibbs Free Energy 0.262599 Eh
Sum of electronic and zero-point Energies -766.024420 Eh
Sum of electronic and thermal Energies -766.006250 Eh
Sum of electronic and thermal Enthalpies -766.005306 Eh
Sum of electronic and thermal Free Energies -766.071972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6894 -1.6481 -0.0154 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5131 -84.0196 -104.3268 -5.9172 1.6936 -2.6591

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