GENERAL INFO

Title: 000246214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151841
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: -648.498948737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7413 2.3435 0.0121 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5448 -73.4331 -85.0528 -2.7809 -4.6486 1.5355

JOB |

Energies

Energy Value Units
SCF Done: -648.498935761 Eh
Zero-point correction 0.225136 Eh
Thermal correction to Energy 0.240504 Eh
Thermal correction to Enthalpy 0.241449 Eh
Thermal correction to Gibbs Free Energy 0.182266 Eh
Sum of electronic and zero-point Energies -648.273800 Eh
Sum of electronic and thermal Energies -648.258431 Eh
Sum of electronic and thermal Enthalpies -648.257487 Eh
Sum of electronic and thermal Free Energies -648.316670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7227 -2.3574 -0.0013 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3313 -73.7191 -85.2292 2.7370 4.1648 1.6023

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