GENERAL INFO

Title: 000140788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72417
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: -609.302418542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5250 0.4099 1.8738 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4176 -65.8622 -81.9508 4.4839 -0.8531 -3.4386

JOB |

Energies

Energy Value Units
SCF Done: -609.302417728 Eh
Zero-point correction 0.200286 Eh
Thermal correction to Energy 0.213692 Eh
Thermal correction to Enthalpy 0.214636 Eh
Thermal correction to Gibbs Free Energy 0.159614 Eh
Sum of electronic and zero-point Energies -609.102132 Eh
Sum of electronic and thermal Energies -609.088726 Eh
Sum of electronic and thermal Enthalpies -609.087782 Eh
Sum of electronic and thermal Free Energies -609.142804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0726 1.5354 -1.8439 3.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2986 -69.8517 -82.8282 -3.1756 -1.4448 2.0278

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