GENERAL INFO

Title: 000138709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71874
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: -534.115109669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5147 0.7798 -0.0002 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6356 -64.6882 -73.6828 6.9939 0.0025 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -534.115106984 Eh
Zero-point correction 0.194657 Eh
Thermal correction to Energy 0.206705 Eh
Thermal correction to Enthalpy 0.207649 Eh
Thermal correction to Gibbs Free Energy 0.155215 Eh
Sum of electronic and zero-point Energies -533.920450 Eh
Sum of electronic and thermal Energies -533.908402 Eh
Sum of electronic and thermal Enthalpies -533.907458 Eh
Sum of electronic and thermal Free Energies -533.959892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5076 -0.8113 0.0009 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3156 -64.8156 -73.6828 -7.3017 -0.0070 -0.0005

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