GENERAL INFO

Title: 000174670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -498.459566764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7901 0.4134 2.0408 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6410 -65.5316 -67.5148 1.3939 5.1380 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -498.459628743 Eh
Zero-point correction 0.234434 Eh
Thermal correction to Energy 0.246400 Eh
Thermal correction to Enthalpy 0.247344 Eh
Thermal correction to Gibbs Free Energy 0.197238 Eh
Sum of electronic and zero-point Energies -498.225195 Eh
Sum of electronic and thermal Energies -498.213229 Eh
Sum of electronic and thermal Enthalpies -498.212285 Eh
Sum of electronic and thermal Free Energies -498.262391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8846 -0.5468 1.7670 5.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0893 -65.5982 -66.8144 1.8925 -4.1288 -0.1064

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