GENERAL INFO

Title: 000280778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O
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: -497.329848227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1463 -0.7937 4.0044 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3468 -66.3922 -66.8184 2.4394 -8.4196 -0.6274

JOB |

Energies

Energy Value Units
SCF Done: -497.329830263 Eh
Zero-point correction 0.214037 Eh
Thermal correction to Energy 0.225814 Eh
Thermal correction to Enthalpy 0.226758 Eh
Thermal correction to Gibbs Free Energy 0.175340 Eh
Sum of electronic and zero-point Energies -497.115793 Eh
Sum of electronic and thermal Energies -497.104016 Eh
Sum of electronic and thermal Enthalpies -497.103072 Eh
Sum of electronic and thermal Free Energies -497.154490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0787 1.2023 -3.9206 4.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9161 -66.3455 -67.5797 -3.0565 7.9047 -0.3937

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