GENERAL INFO

Title: 000255979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O3
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: -761.827534637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9421 -4.2549 -3.8041 6.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4199 -96.6403 -89.2610 7.0482 -8.5624 -4.6454

JOB |

Energies

Energy Value Units
SCF Done: -761.827504839 Eh
Zero-point correction 0.238862 Eh
Thermal correction to Energy 0.255102 Eh
Thermal correction to Enthalpy 0.256046 Eh
Thermal correction to Gibbs Free Energy 0.191133 Eh
Sum of electronic and zero-point Energies -761.588643 Eh
Sum of electronic and thermal Energies -761.572403 Eh
Sum of electronic and thermal Enthalpies -761.571459 Eh
Sum of electronic and thermal Free Energies -761.636372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9904 4.5478 3.3924 6.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0295 -98.1499 -88.6357 -6.1929 8.7527 -3.8935

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