GENERAL INFO

Title: 000151001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99560
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: -609.345704671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5245 0.9541 -1.5126 2.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2499 -74.2314 -78.3670 -3.5733 -0.0828 0.1259

JOB |

Energies

Energy Value Units
SCF Done: -609.345726661 Eh
Zero-point correction 0.200787 Eh
Thermal correction to Energy 0.214004 Eh
Thermal correction to Enthalpy 0.214948 Eh
Thermal correction to Gibbs Free Energy 0.159790 Eh
Sum of electronic and zero-point Energies -609.144940 Eh
Sum of electronic and thermal Energies -609.131722 Eh
Sum of electronic and thermal Enthalpies -609.130778 Eh
Sum of electronic and thermal Free Energies -609.185937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 0.8210 1.6310 2.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9878 -74.3893 -78.4527 3.0477 1.1887 0.2336

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