GENERAL INFO

Title: 000133572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 1
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: -534.204366531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9695 -1.8461 2.0044 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9925 -76.4640 -73.2632 12.3235 -7.9061 0.4250

JOB |

Energies

Energy Value Units
SCF Done: -534.204375795 Eh
Zero-point correction 0.196459 Eh
Thermal correction to Energy 0.208474 Eh
Thermal correction to Enthalpy 0.209418 Eh
Thermal correction to Gibbs Free Energy 0.155974 Eh
Sum of electronic and zero-point Energies -534.007917 Eh
Sum of electronic and thermal Energies -533.995902 Eh
Sum of electronic and thermal Enthalpies -533.994958 Eh
Sum of electronic and thermal Free Energies -534.048402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9714 1.9735 1.8769 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5601 -76.7830 -72.8820 12.8027 7.2834 0.0786

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