GENERAL INFO

Title: 000044159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28919
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: -534.112870519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2771 -2.9615 -3.1297 4.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6728 -66.7396 -73.7551 -8.4914 -11.5339 -5.0260

JOB |

Energies

Energy Value Units
SCF Done: -534.112877994 Eh
Zero-point correction 0.193991 Eh
Thermal correction to Energy 0.206133 Eh
Thermal correction to Enthalpy 0.207077 Eh
Thermal correction to Gibbs Free Energy 0.154435 Eh
Sum of electronic and zero-point Energies -533.918887 Eh
Sum of electronic and thermal Energies -533.906745 Eh
Sum of electronic and thermal Enthalpies -533.905801 Eh
Sum of electronic and thermal Free Energies -533.958443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9570 2.5892 -3.5462 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7464 -68.0190 -74.6860 -7.0544 11.6612 5.8104

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