GENERAL INFO

Title: 000244308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149330
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: -686.613218004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3199 4.0666 -3.1110 7.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9682 -100.1405 -84.5553 3.0603 7.0967 2.0964

JOB |

Energies

Energy Value Units
SCF Done: -686.613257999 Eh
Zero-point correction 0.235452 Eh
Thermal correction to Energy 0.249306 Eh
Thermal correction to Enthalpy 0.250250 Eh
Thermal correction to Gibbs Free Energy 0.194014 Eh
Sum of electronic and zero-point Energies -686.377806 Eh
Sum of electronic and thermal Energies -686.363952 Eh
Sum of electronic and thermal Enthalpies -686.363008 Eh
Sum of electronic and thermal Free Energies -686.419244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2934 -4.3050 2.8228 7.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2669 -100.4764 -84.6455 -1.7850 -8.2459 0.6999

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