GENERAL INFO

Title: 000244307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O2
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: -609.300488479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2489 -3.1869 -3.9316 7.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6477 -94.4724 -73.8158 5.0644 -8.0078 0.2324

JOB |

Energies

Energy Value Units
SCF Done: -609.300486152 Eh
Zero-point correction 0.198638 Eh
Thermal correction to Energy 0.212268 Eh
Thermal correction to Enthalpy 0.213212 Eh
Thermal correction to Gibbs Free Energy 0.156539 Eh
Sum of electronic and zero-point Energies -609.101848 Eh
Sum of electronic and thermal Energies -609.088218 Eh
Sum of electronic and thermal Enthalpies -609.087274 Eh
Sum of electronic and thermal Free Energies -609.143947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2802 -2.9010 4.1072 7.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6433 -94.7713 -74.5250 -4.5755 -9.1333 -0.2248

Report data Creative Commons License
This HTML file Creative Commons License