GENERAL INFO

Title: 000155792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -653.283371764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 -4.2299 -3.2428 5.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7225 -108.0142 -89.3940 0.9943 7.5541 0.4208

JOB |

Energies

Energy Value Units
SCF Done: -653.283300269 Eh
Zero-point correction 0.314882 Eh
Thermal correction to Energy 0.333090 Eh
Thermal correction to Enthalpy 0.334034 Eh
Thermal correction to Gibbs Free Energy 0.265139 Eh
Sum of electronic and zero-point Energies -652.968419 Eh
Sum of electronic and thermal Energies -652.950211 Eh
Sum of electronic and thermal Enthalpies -652.949267 Eh
Sum of electronic and thermal Free Energies -653.018161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 -3.5535 3.9174 5.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9891 -107.6529 -88.9293 -0.4953 8.8095 2.9760

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