GENERAL INFO

Title: 000240584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O2
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: -611.772883992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 -0.8096 -1.4976 3.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3425 -76.9242 -83.4463 3.2869 9.9578 -1.8897

JOB |

Energies

Energy Value Units
SCF Done: -611.772853701 Eh
Zero-point correction 0.244742 Eh
Thermal correction to Energy 0.258882 Eh
Thermal correction to Enthalpy 0.259826 Eh
Thermal correction to Gibbs Free Energy 0.205474 Eh
Sum of electronic and zero-point Energies -611.528112 Eh
Sum of electronic and thermal Energies -611.513972 Eh
Sum of electronic and thermal Enthalpies -611.513028 Eh
Sum of electronic and thermal Free Energies -611.567379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9661 0.7354 -1.6122 3.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0988 -76.7221 -83.3715 2.5896 -9.7719 1.4511

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