GENERAL INFO

Title: 000108050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84608
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: -609.334354999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3986 1.1184 0.9968 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9451 -68.3527 -82.2672 -0.9551 -6.9903 2.5898

JOB |

Energies

Energy Value Units
SCF Done: -609.334337335 Eh
Zero-point correction 0.200863 Eh
Thermal correction to Energy 0.213788 Eh
Thermal correction to Enthalpy 0.214732 Eh
Thermal correction to Gibbs Free Energy 0.160357 Eh
Sum of electronic and zero-point Energies -609.133475 Eh
Sum of electronic and thermal Energies -609.120549 Eh
Sum of electronic and thermal Enthalpies -609.119605 Eh
Sum of electronic and thermal Free Energies -609.173980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4217 1.1614 -0.8857 2.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1734 -68.2536 -82.9955 0.8974 -6.2827 -2.4081

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