GENERAL INFO

Title: 000081627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52839
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: -609.354428966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7699 4.8155 -0.0039 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0732 -77.1188 -81.9056 -13.4568 0.0060 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -609.354432377 Eh
Zero-point correction 0.199777 Eh
Thermal correction to Energy 0.213062 Eh
Thermal correction to Enthalpy 0.214007 Eh
Thermal correction to Gibbs Free Energy 0.159530 Eh
Sum of electronic and zero-point Energies -609.154655 Eh
Sum of electronic and thermal Energies -609.141370 Eh
Sum of electronic and thermal Enthalpies -609.140426 Eh
Sum of electronic and thermal Free Energies -609.194902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8057 -4.8022 -0.0038 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9977 -77.5161 -81.9056 -13.0309 -0.0130 -0.0009

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