GENERAL INFO

Title: 000040034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25876
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: -609.286818860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7189 -2.7887 -0.3655 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0831 -73.8662 -80.6296 -11.4358 -0.2519 3.4448

JOB |

Energies

Energy Value Units
SCF Done: -609.286813890 Eh
Zero-point correction 0.198711 Eh
Thermal correction to Energy 0.212268 Eh
Thermal correction to Enthalpy 0.213212 Eh
Thermal correction to Gibbs Free Energy 0.158636 Eh
Sum of electronic and zero-point Energies -609.088103 Eh
Sum of electronic and thermal Energies -609.074546 Eh
Sum of electronic and thermal Enthalpies -609.073602 Eh
Sum of electronic and thermal Free Energies -609.128178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 -2.7207 0.6108 2.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3674 -75.3064 -79.9485 10.6813 -1.3092 -3.9504

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