GENERAL INFO

Title: 000261830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168897
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: -686.573153740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 -5.1108 0.9397 5.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4918 -96.5450 -90.0118 -3.3187 11.3637 1.2608

JOB |

Energies

Energy Value Units
SCF Done: -686.573148938 Eh
Zero-point correction 0.228771 Eh
Thermal correction to Energy 0.245767 Eh
Thermal correction to Enthalpy 0.246712 Eh
Thermal correction to Gibbs Free Energy 0.181280 Eh
Sum of electronic and zero-point Energies -686.344378 Eh
Sum of electronic and thermal Energies -686.327382 Eh
Sum of electronic and thermal Enthalpies -686.326437 Eh
Sum of electronic and thermal Free Energies -686.391869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2470 -5.0488 1.2041 5.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8205 -97.2884 -92.0878 -1.0452 13.8170 1.0807

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