GENERAL INFO

Title: 000288553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.410785488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1452 4.3653 0.1943 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0337 -84.9403 -89.8026 5.6945 -0.1124 -0.1437

JOB |

Energies

Energy Value Units
SCF Done: -685.410786553 Eh
Zero-point correction 0.211740 Eh
Thermal correction to Energy 0.225485 Eh
Thermal correction to Enthalpy 0.226429 Eh
Thermal correction to Gibbs Free Energy 0.170163 Eh
Sum of electronic and zero-point Energies -685.199047 Eh
Sum of electronic and thermal Energies -685.185302 Eh
Sum of electronic and thermal Enthalpies -685.184357 Eh
Sum of electronic and thermal Free Energies -685.240623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1789 4.3684 0.0089 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0615 -85.0877 -89.7879 5.1447 0.0097 -0.0344

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