GENERAL INFO

Title: 000208853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123208
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: -879.239713523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8761 1.4872 0.4606 4.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7374 -113.7973 -116.7907 -6.2111 3.9228 2.5268

JOB |

Energies

Energy Value Units
SCF Done: -879.239698602 Eh
Zero-point correction 0.309113 Eh
Thermal correction to Energy 0.326739 Eh
Thermal correction to Enthalpy 0.327683 Eh
Thermal correction to Gibbs Free Energy 0.260953 Eh
Sum of electronic and zero-point Energies -878.930586 Eh
Sum of electronic and thermal Energies -878.912960 Eh
Sum of electronic and thermal Enthalpies -878.912016 Eh
Sum of electronic and thermal Free Energies -878.978745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9202 -0.8440 -1.1713 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4638 -116.8318 -115.1901 2.6563 -5.6315 3.3476

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