GENERAL INFO

Title: 000267712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164969
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: -801.948102997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0785 -1.6331 4.8923 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4275 -102.5919 -108.7800 -8.7192 19.0151 6.4771

JOB |

Energies

Energy Value Units
SCF Done: -801.948064218 Eh
Zero-point correction 0.274302 Eh
Thermal correction to Energy 0.290687 Eh
Thermal correction to Enthalpy 0.291631 Eh
Thermal correction to Gibbs Free Energy 0.227678 Eh
Sum of electronic and zero-point Energies -801.673762 Eh
Sum of electronic and thermal Energies -801.657377 Eh
Sum of electronic and thermal Enthalpies -801.656433 Eh
Sum of electronic and thermal Free Energies -801.720387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0775 -2.8242 4.3163 6.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9039 -106.1097 -104.5148 -13.5310 16.0348 6.8478

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