GENERAL INFO

Title: 000237694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.926583124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.8035 -0.0006 5.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3210 -106.1253 -114.1223 0.0018 16.4898 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -801.926584181 Eh
Zero-point correction 0.271059 Eh
Thermal correction to Energy 0.288660 Eh
Thermal correction to Enthalpy 0.289604 Eh
Thermal correction to Gibbs Free Energy 0.224248 Eh
Sum of electronic and zero-point Energies -801.655525 Eh
Sum of electronic and thermal Energies -801.637924 Eh
Sum of electronic and thermal Enthalpies -801.636980 Eh
Sum of electronic and thermal Free Energies -801.702336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 5.8032 -0.0002 5.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1571 -106.5991 -110.2840 0.0004 18.6697 0.0010

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