GENERAL INFO

Title: 000189974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116736
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: -609.255766420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4768 3.1950 -0.1751 5.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0063 -82.5683 -71.8656 13.9479 1.0945 2.6113

JOB |

Energies

Energy Value Units
SCF Done: -609.255773113 Eh
Zero-point correction 0.198708 Eh
Thermal correction to Energy 0.211753 Eh
Thermal correction to Enthalpy 0.212697 Eh
Thermal correction to Gibbs Free Energy 0.157400 Eh
Sum of electronic and zero-point Energies -609.057066 Eh
Sum of electronic and thermal Energies -609.044020 Eh
Sum of electronic and thermal Enthalpies -609.043076 Eh
Sum of electronic and thermal Free Energies -609.098373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8596 2.5521 0.3949 5.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2930 -76.7331 -73.5229 -12.1341 -0.0667 -2.1477

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