GENERAL INFO

Title: 000268232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164555
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: -686.611202792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8181 -6.5327 -0.2698 7.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0694 -89.4378 -92.0080 -18.8204 -1.6051 -2.3376

JOB |

Energies

Energy Value Units
SCF Done: -686.611250720 Eh
Zero-point correction 0.232633 Eh
Thermal correction to Energy 0.248544 Eh
Thermal correction to Enthalpy 0.249488 Eh
Thermal correction to Gibbs Free Energy 0.189388 Eh
Sum of electronic and zero-point Energies -686.378618 Eh
Sum of electronic and thermal Energies -686.362707 Eh
Sum of electronic and thermal Enthalpies -686.361763 Eh
Sum of electronic and thermal Free Energies -686.421863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3316 -6.7992 0.0026 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8948 -93.2135 -91.8196 18.1928 -0.0070 0.0022

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