GENERAL INFO

Title: 000125092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76975
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: -801.985909441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0337 0.2875 -0.4826 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6216 -96.9918 -101.6745 -11.7581 1.6005 -3.1811

JOB |

Energies

Energy Value Units
SCF Done: -801.985986700 Eh
Zero-point correction 0.274227 Eh
Thermal correction to Energy 0.291075 Eh
Thermal correction to Enthalpy 0.292019 Eh
Thermal correction to Gibbs Free Energy 0.229227 Eh
Sum of electronic and zero-point Energies -801.711759 Eh
Sum of electronic and thermal Energies -801.694912 Eh
Sum of electronic and thermal Enthalpies -801.693967 Eh
Sum of electronic and thermal Free Energies -801.756760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9525 0.3716 0.8157 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7699 -97.1494 -102.2608 12.3298 1.1080 1.4382

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