GENERAL INFO

Title: 000284898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179558
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: -686.542928899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8348 -3.7990 -1.7870 6.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9279 -87.9153 -88.2400 9.7257 4.5225 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -686.542979041 Eh
Zero-point correction 0.234659 Eh
Thermal correction to Energy 0.248404 Eh
Thermal correction to Enthalpy 0.249349 Eh
Thermal correction to Gibbs Free Energy 0.192075 Eh
Sum of electronic and zero-point Energies -686.308320 Eh
Sum of electronic and thermal Energies -686.294575 Eh
Sum of electronic and thermal Enthalpies -686.293630 Eh
Sum of electronic and thermal Free Energies -686.350904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8105 4.1955 0.5052 6.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7420 -88.5578 -87.4450 10.9600 1.3364 -0.6191

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