GENERAL INFO

Title: 000193547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -572.511307308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5190 -0.3198 -0.4646 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4966 -74.7005 -72.9344 9.0746 3.6735 -6.4555

JOB |

Energies

Energy Value Units
SCF Done: -572.511301805 Eh
Zero-point correction 0.218347 Eh
Thermal correction to Energy 0.231085 Eh
Thermal correction to Enthalpy 0.232030 Eh
Thermal correction to Gibbs Free Energy 0.179076 Eh
Sum of electronic and zero-point Energies -572.292955 Eh
Sum of electronic and thermal Energies -572.280216 Eh
Sum of electronic and thermal Enthalpies -572.279272 Eh
Sum of electronic and thermal Free Energies -572.332226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5050 0.0165 -0.6458 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1380 -77.3962 -71.4892 8.2237 -3.1961 6.1026

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