GENERAL INFO

Title: 000178378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.716664892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7769 1.9424 2.2850 19.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7724 -71.2158 -81.0675 -2.4236 13.6777 1.4334

JOB |

Energies

Energy Value Units
SCF Done: -653.716641933 Eh
Zero-point correction 0.330269 Eh
Thermal correction to Energy 0.348533 Eh
Thermal correction to Enthalpy 0.349478 Eh
Thermal correction to Gibbs Free Energy 0.280349 Eh
Sum of electronic and zero-point Energies -653.386373 Eh
Sum of electronic and thermal Energies -653.368109 Eh
Sum of electronic and thermal Enthalpies -653.367164 Eh
Sum of electronic and thermal Free Energies -653.436293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0890 1.7989 2.1544 18.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.4662 -71.4165 -80.6867 -2.7024 14.7634 1.7968

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