GENERAL INFO

Title: 000126167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65600
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: -686.636418245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 0.4555 -0.9572 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3991 -69.8164 -93.2991 10.1493 5.4701 -1.8626

JOB |

Energies

Energy Value Units
SCF Done: -686.636420849 Eh
Zero-point correction 0.233935 Eh
Thermal correction to Energy 0.249267 Eh
Thermal correction to Enthalpy 0.250211 Eh
Thermal correction to Gibbs Free Energy 0.191787 Eh
Sum of electronic and zero-point Energies -686.402486 Eh
Sum of electronic and thermal Energies -686.387154 Eh
Sum of electronic and thermal Enthalpies -686.386209 Eh
Sum of electronic and thermal Free Energies -686.444634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 -0.4571 0.8896 3.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5029 -70.0064 -93.4934 -10.4667 -5.1546 -2.3342

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