GENERAL INFO

Title: 000277572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173373
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: -497.304515712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2269 4.7591 -1.9637 6.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1101 -67.0969 -70.0288 8.5340 -2.5872 4.0746

JOB |

Energies

Energy Value Units
SCF Done: -497.304546700 Eh
Zero-point correction 0.211621 Eh
Thermal correction to Energy 0.223968 Eh
Thermal correction to Enthalpy 0.224912 Eh
Thermal correction to Gibbs Free Energy 0.173284 Eh
Sum of electronic and zero-point Energies -497.092926 Eh
Sum of electronic and thermal Energies -497.080579 Eh
Sum of electronic and thermal Enthalpies -497.079635 Eh
Sum of electronic and thermal Free Energies -497.131262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6041 -4.4309 1.8817 6.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6348 -67.0474 -69.7024 -9.3022 2.4992 4.0758

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