GENERAL INFO

Title: 000149110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -802.010966651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4952 0.0840 0.8520 3.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9999 -100.9996 -105.4764 -0.5309 -2.9788 3.2166

JOB |

Energies

Energy Value Units
SCF Done: -802.010955608 Eh
Zero-point correction 0.275666 Eh
Thermal correction to Energy 0.291929 Eh
Thermal correction to Enthalpy 0.292873 Eh
Thermal correction to Gibbs Free Energy 0.232221 Eh
Sum of electronic and zero-point Energies -801.735290 Eh
Sum of electronic and thermal Energies -801.719027 Eh
Sum of electronic and thermal Enthalpies -801.718082 Eh
Sum of electronic and thermal Free Energies -801.778734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4807 0.1426 -0.9021 3.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4839 -101.0646 -105.2374 0.7333 -3.0488 -3.3871

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