GENERAL INFO

Title: 000085656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54110
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: -609.328531305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.9275 4.9963 7.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8982 -78.6242 -82.2907 0.0033 -0.0008 -7.1333

JOB |

Energies

Energy Value Units
SCF Done: -609.328537922 Eh
Zero-point correction 0.200477 Eh
Thermal correction to Energy 0.213616 Eh
Thermal correction to Enthalpy 0.214560 Eh
Thermal correction to Gibbs Free Energy 0.158694 Eh
Sum of electronic and zero-point Energies -609.128061 Eh
Sum of electronic and thermal Energies -609.114922 Eh
Sum of electronic and thermal Enthalpies -609.113978 Eh
Sum of electronic and thermal Free Energies -609.169844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -7.0146 0.2106 7.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8978 -86.4650 -73.4025 0.0021 -0.0014 1.9179

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