GENERAL INFO

Title: 000230234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.619866335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 2.3978 2.0123 3.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8308 -77.4454 -96.5270 -2.4909 6.2419 3.8281

JOB |

Energies

Energy Value Units
SCF Done: -686.619882364 Eh
Zero-point correction 0.232371 Eh
Thermal correction to Energy 0.247550 Eh
Thermal correction to Enthalpy 0.248495 Eh
Thermal correction to Gibbs Free Energy 0.187012 Eh
Sum of electronic and zero-point Energies -686.387511 Eh
Sum of electronic and thermal Energies -686.372332 Eh
Sum of electronic and thermal Enthalpies -686.371388 Eh
Sum of electronic and thermal Free Energies -686.432870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 2.6017 1.7291 3.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9586 -77.0800 -97.2607 -2.2093 6.0704 1.5091

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