GENERAL INFO

Title: 000104318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 2
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: -609.369478400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 3.3699 0.3562 3.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4588 -81.9587 -78.9519 -2.7606 0.6034 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -609.369474093 Eh
Zero-point correction 0.200238 Eh
Thermal correction to Energy 0.211747 Eh
Thermal correction to Enthalpy 0.212691 Eh
Thermal correction to Gibbs Free Energy 0.162784 Eh
Sum of electronic and zero-point Energies -609.169236 Eh
Sum of electronic and thermal Energies -609.157727 Eh
Sum of electronic and thermal Enthalpies -609.156783 Eh
Sum of electronic and thermal Free Energies -609.206690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 -3.3609 0.2871 3.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8260 -81.6858 -79.0367 3.5458 -1.0114 0.3462

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