GENERAL INFO

Title: 000066990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38967
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: -534.220199020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -4.8801 -0.7916 4.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6782 -64.6861 -76.3240 -11.5719 -1.7562 1.9632

JOB |

Energies

Energy Value Units
SCF Done: -534.220211063 Eh
Zero-point correction 0.197081 Eh
Thermal correction to Energy 0.209092 Eh
Thermal correction to Enthalpy 0.210036 Eh
Thermal correction to Gibbs Free Energy 0.158478 Eh
Sum of electronic and zero-point Energies -534.023130 Eh
Sum of electronic and thermal Energies -534.011119 Eh
Sum of electronic and thermal Enthalpies -534.010175 Eh
Sum of electronic and thermal Free Energies -534.061733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2995 4.8722 -0.7848 4.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2066 -67.2614 -76.2478 -10.9593 2.0445 -1.9824

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