GENERAL INFO

Title: 000053569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 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: -460.470298693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 2.9425 1.8350 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8207 -64.0983 -66.0378 9.8142 8.4489 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -460.470299247 Eh
Zero-point correction 0.228796 Eh
Thermal correction to Energy 0.241578 Eh
Thermal correction to Enthalpy 0.242522 Eh
Thermal correction to Gibbs Free Energy 0.188351 Eh
Sum of electronic and zero-point Energies -460.241503 Eh
Sum of electronic and thermal Energies -460.228722 Eh
Sum of electronic and thermal Enthalpies -460.227777 Eh
Sum of electronic and thermal Free Energies -460.281948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3620 -3.4625 0.1849 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7972 -64.5755 -65.3133 -13.3574 -2.2393 0.4210

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