GENERAL INFO

Title: 000191399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115171
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: -686.637482863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 2.1355 -0.5093 2.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7343 -80.0374 -84.0895 8.0669 11.4354 -2.2319

JOB |

Energies

Energy Value Units
SCF Done: -686.637486437 Eh
Zero-point correction 0.235852 Eh
Thermal correction to Energy 0.249930 Eh
Thermal correction to Enthalpy 0.250874 Eh
Thermal correction to Gibbs Free Energy 0.193143 Eh
Sum of electronic and zero-point Energies -686.401634 Eh
Sum of electronic and thermal Energies -686.387557 Eh
Sum of electronic and thermal Enthalpies -686.386612 Eh
Sum of electronic and thermal Free Energies -686.444344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 -2.1729 0.3543 2.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4416 -79.4714 -84.9198 -6.7616 -12.4479 -1.9386

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