GENERAL INFO

Title: 000193974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 1
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: -727.989075319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3464 1.6097 1.1994 2.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6699 -98.5314 -105.3994 -11.7663 -2.3953 -3.1587

JOB |

Energies

Energy Value Units
SCF Done: -727.989020885 Eh
Zero-point correction 0.291452 Eh
Thermal correction to Energy 0.307357 Eh
Thermal correction to Enthalpy 0.308301 Eh
Thermal correction to Gibbs Free Energy 0.246408 Eh
Sum of electronic and zero-point Energies -727.697569 Eh
Sum of electronic and thermal Energies -727.681664 Eh
Sum of electronic and thermal Enthalpies -727.680720 Eh
Sum of electronic and thermal Free Energies -727.742613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 1.6902 1.0269 2.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2225 -97.6396 -104.8541 -12.2752 -1.8535 -3.4224

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