GENERAL INFO

Title: 000243492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.447325955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4571 -0.7076 0.6073 6.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4190 -86.6357 -80.1547 -0.7922 0.9042 0.8447

JOB |

Energies

Energy Value Units
SCF Done: -648.447364103 Eh
Zero-point correction 0.226968 Eh
Thermal correction to Energy 0.239996 Eh
Thermal correction to Enthalpy 0.240941 Eh
Thermal correction to Gibbs Free Energy 0.189308 Eh
Sum of electronic and zero-point Energies -648.220396 Eh
Sum of electronic and thermal Energies -648.207368 Eh
Sum of electronic and thermal Enthalpies -648.206424 Eh
Sum of electronic and thermal Free Energies -648.258056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4527 0.6231 -0.7333 6.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3408 -86.6698 -80.1801 1.0037 -1.1742 0.8759

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