GENERAL INFO

Title: 000029877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21154
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: -609.344565564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 0.2803 -0.2691 0.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7028 -73.7163 -79.2554 6.7908 -4.9602 -4.3215

JOB |

Energies

Energy Value Units
SCF Done: -609.344539208 Eh
Zero-point correction 0.199672 Eh
Thermal correction to Energy 0.213335 Eh
Thermal correction to Enthalpy 0.214279 Eh
Thermal correction to Gibbs Free Energy 0.157627 Eh
Sum of electronic and zero-point Energies -609.144867 Eh
Sum of electronic and thermal Energies -609.131205 Eh
Sum of electronic and thermal Enthalpies -609.130261 Eh
Sum of electronic and thermal Free Energies -609.186913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6916 0.3944 0.0813 0.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3342 -70.7910 -81.6673 -8.9672 -0.0751 -0.2751

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