GENERAL INFO

Title: 000186700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112316
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: -686.621133507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8563 0.9366 0.1005 3.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3199 -80.0848 -89.6470 -2.0398 6.8191 6.2897

JOB |

Energies

Energy Value Units
SCF Done: -686.621160069 Eh
Zero-point correction 0.235015 Eh
Thermal correction to Energy 0.248888 Eh
Thermal correction to Enthalpy 0.249833 Eh
Thermal correction to Gibbs Free Energy 0.192082 Eh
Sum of electronic and zero-point Energies -686.386145 Eh
Sum of electronic and thermal Energies -686.372272 Eh
Sum of electronic and thermal Enthalpies -686.371328 Eh
Sum of electronic and thermal Free Energies -686.429078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9098 0.7597 -0.0440 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6690 -77.5789 -91.2314 -0.6635 7.0702 -2.5750

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