GENERAL INFO

Title: 000278500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176921
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: -497.325090413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 -0.0486 0.5017 0.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5198 -85.4337 -66.8229 2.8593 -1.9439 2.5615

JOB |

Energies

Energy Value Units
SCF Done: -497.325115305 Eh
Zero-point correction 0.210787 Eh
Thermal correction to Energy 0.223926 Eh
Thermal correction to Enthalpy 0.224870 Eh
Thermal correction to Gibbs Free Energy 0.170588 Eh
Sum of electronic and zero-point Energies -497.114329 Eh
Sum of electronic and thermal Energies -497.101189 Eh
Sum of electronic and thermal Enthalpies -497.100245 Eh
Sum of electronic and thermal Free Energies -497.154527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 -0.1990 0.4782 0.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0287 -84.5480 -67.0457 5.6453 0.7199 -3.1982

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