GENERAL INFO

Title: 000012115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6640
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: -534.203174572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6824 4.2086 0.0003 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8819 -63.5528 -76.3467 6.8912 0.0007 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -534.203170101 Eh
Zero-point correction 0.197191 Eh
Thermal correction to Energy 0.208268 Eh
Thermal correction to Enthalpy 0.209213 Eh
Thermal correction to Gibbs Free Energy 0.158997 Eh
Sum of electronic and zero-point Energies -534.005979 Eh
Sum of electronic and thermal Energies -533.994902 Eh
Sum of electronic and thermal Enthalpies -533.993958 Eh
Sum of electronic and thermal Free Energies -534.044173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6346 -4.2274 0.0003 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5415 -63.2205 -76.3466 6.3263 -0.0007 0.0007

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