GENERAL INFO

Title: 000201762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 2
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: -686.658821882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7083 6.8737 -0.2447 6.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3179 -94.1299 -85.3089 -13.5989 0.8200 2.3661

JOB |

Energies

Energy Value Units
SCF Done: -686.658849468 Eh
Zero-point correction 0.232972 Eh
Thermal correction to Energy 0.248533 Eh
Thermal correction to Enthalpy 0.249477 Eh
Thermal correction to Gibbs Free Energy 0.188899 Eh
Sum of electronic and zero-point Energies -686.425877 Eh
Sum of electronic and thermal Energies -686.410317 Eh
Sum of electronic and thermal Enthalpies -686.409373 Eh
Sum of electronic and thermal Free Energies -686.469951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1506 -5.2943 4.4445 6.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3279 -89.8297 -92.2529 7.1977 -7.8021 6.3054

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