GENERAL INFO

Title: 000235527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O
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: -534.198376385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2398 3.6866 -1.9838 5.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7371 -76.7459 -68.3947 7.1363 -4.1425 -1.1206

JOB |

Energies

Energy Value Units
SCF Done: -534.198344592 Eh
Zero-point correction 0.196303 Eh
Thermal correction to Energy 0.208483 Eh
Thermal correction to Enthalpy 0.209427 Eh
Thermal correction to Gibbs Free Energy 0.158271 Eh
Sum of electronic and zero-point Energies -534.002041 Eh
Sum of electronic and thermal Energies -533.989862 Eh
Sum of electronic and thermal Enthalpies -533.988918 Eh
Sum of electronic and thermal Free Energies -534.040073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0724 -4.1274 1.2421 5.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7574 -71.9660 -74.0736 6.7857 -1.5391 5.1295

Report data Creative Commons License
This HTML file Creative Commons License