GENERAL INFO

Title: 000265519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166551
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: -497.350697121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3711 -2.1282 -3.7526 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4026 -65.6300 -69.7940 -7.7584 -9.2163 0.7088

JOB |

Energies

Energy Value Units
SCF Done: -497.350732899 Eh
Zero-point correction 0.216390 Eh
Thermal correction to Energy 0.226911 Eh
Thermal correction to Enthalpy 0.227855 Eh
Thermal correction to Gibbs Free Energy 0.179222 Eh
Sum of electronic and zero-point Energies -497.134343 Eh
Sum of electronic and thermal Energies -497.123822 Eh
Sum of electronic and thermal Enthalpies -497.122878 Eh
Sum of electronic and thermal Free Energies -497.171511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5076 -4.1178 1.2395 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7391 -67.2031 -67.6654 -11.4775 4.4527 -0.1585

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