GENERAL INFO

Title: 000026434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -497.348002374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4760 4.2084 0.5272 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0021 -73.3650 -67.5959 1.8249 4.8758 -2.2231

JOB |

Energies

Energy Value Units
SCF Done: -497.347991650 Eh
Zero-point correction 0.212732 Eh
Thermal correction to Energy 0.224101 Eh
Thermal correction to Enthalpy 0.225045 Eh
Thermal correction to Gibbs Free Energy 0.175139 Eh
Sum of electronic and zero-point Energies -497.135260 Eh
Sum of electronic and thermal Energies -497.123891 Eh
Sum of electronic and thermal Enthalpies -497.122947 Eh
Sum of electronic and thermal Free Energies -497.172852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6036 4.1906 -0.5382 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8099 -73.8346 -67.5328 -1.8400 4.9655 2.4048

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