GENERAL INFO

Title: 000258769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.486444946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3601 -1.9516 2.5887 6.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3138 -75.4770 -82.4646 5.4766 -3.0574 1.3028

JOB |

Energies

Energy Value Units
SCF Done: -610.486446753 Eh
Zero-point correction 0.222445 Eh
Thermal correction to Energy 0.235375 Eh
Thermal correction to Enthalpy 0.236319 Eh
Thermal correction to Gibbs Free Energy 0.182826 Eh
Sum of electronic and zero-point Energies -610.264002 Eh
Sum of electronic and thermal Energies -610.251072 Eh
Sum of electronic and thermal Enthalpies -610.250128 Eh
Sum of electronic and thermal Free Energies -610.303621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9549 3.4688 -1.6282 6.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4420 -78.1783 -80.6815 -3.4831 0.3226 3.5026

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