GENERAL INFO

Title: 000030540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1
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: -650.715907466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6243 -1.6470 -1.1812 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4433 -84.7956 -93.4686 -7.3573 -7.8448 -2.0567

JOB |

Energies

Energy Value Units
SCF Done: -650.715913385 Eh
Zero-point correction 0.257470 Eh
Thermal correction to Energy 0.272569 Eh
Thermal correction to Enthalpy 0.273513 Eh
Thermal correction to Gibbs Free Energy 0.213548 Eh
Sum of electronic and zero-point Energies -650.458444 Eh
Sum of electronic and thermal Energies -650.443344 Eh
Sum of electronic and thermal Enthalpies -650.442400 Eh
Sum of electronic and thermal Free Energies -650.502366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6328 1.6592 1.1596 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5647 -85.1852 -92.8469 7.1934 8.0496 -1.9453

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