GENERAL INFO

Title: 000250252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.205985990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 -1.3432 -3.9854 4.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4590 -65.9729 -74.4616 0.3796 9.9070 -1.3618

JOB |

Energies

Energy Value Units
SCF Done: -534.206006200 Eh
Zero-point correction 0.197339 Eh
Thermal correction to Energy 0.209366 Eh
Thermal correction to Enthalpy 0.210310 Eh
Thermal correction to Gibbs Free Energy 0.156710 Eh
Sum of electronic and zero-point Energies -534.008667 Eh
Sum of electronic and thermal Energies -533.996641 Eh
Sum of electronic and thermal Enthalpies -533.995696 Eh
Sum of electronic and thermal Free Energies -534.049297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 0.1645 -4.1983 4.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8677 -66.2631 -74.0617 -3.1116 9.0148 1.7011

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