GENERAL INFO

Title: 000105253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.348264118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3244 -0.1394 -1.0121 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1353 -106.3607 -110.1629 5.1358 7.9657 3.6244

JOB |

Energies

Energy Value Units
SCF Done: -879.348269126 Eh
Zero-point correction 0.308048 Eh
Thermal correction to Energy 0.327417 Eh
Thermal correction to Enthalpy 0.328361 Eh
Thermal correction to Gibbs Free Energy 0.258142 Eh
Sum of electronic and zero-point Energies -879.040221 Eh
Sum of electronic and thermal Energies -879.020852 Eh
Sum of electronic and thermal Enthalpies -879.019908 Eh
Sum of electronic and thermal Free Energies -879.090127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3598 0.1608 -0.9240 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8872 -106.5925 -112.2397 5.9010 -5.3543 -0.1568

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