GENERAL INFO

Title: 000054341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34827
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: -609.261019137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 -1.4951 1.0324 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7067 -70.8095 -75.9864 -14.7613 6.7744 0.0274

JOB |

Energies

Energy Value Units
SCF Done: -609.261028460 Eh
Zero-point correction 0.197942 Eh
Thermal correction to Energy 0.211071 Eh
Thermal correction to Enthalpy 0.212015 Eh
Thermal correction to Gibbs Free Energy 0.157281 Eh
Sum of electronic and zero-point Energies -609.063087 Eh
Sum of electronic and thermal Energies -609.049957 Eh
Sum of electronic and thermal Enthalpies -609.049013 Eh
Sum of electronic and thermal Free Energies -609.103748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 1.7546 -0.2430 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3652 -71.1969 -75.1124 15.9909 1.3588 0.6571

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