GENERAL INFO

Title: 000254008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.236414816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 -4.1527 2.4714 4.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7756 -77.4816 -84.5513 -9.4755 4.4238 -3.8542

JOB |

Energies

Energy Value Units
SCF Done: -610.236425655 Eh
Zero-point correction 0.206715 Eh
Thermal correction to Energy 0.219456 Eh
Thermal correction to Enthalpy 0.220400 Eh
Thermal correction to Gibbs Free Energy 0.166017 Eh
Sum of electronic and zero-point Energies -610.029711 Eh
Sum of electronic and thermal Energies -610.016970 Eh
Sum of electronic and thermal Enthalpies -610.016026 Eh
Sum of electronic and thermal Free Energies -610.070409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 -4.8318 -0.0178 4.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7531 -76.2045 -86.1439 9.9489 0.1170 0.0248

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