GENERAL INFO

Title: 000032100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19786
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: -728.002233353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9374 1.1255 -1.7507 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6381 -106.2077 -99.9888 6.5538 -14.0243 7.0404

JOB |

Energies

Energy Value Units
SCF Done: -728.002251907 Eh
Zero-point correction 0.292057 Eh
Thermal correction to Energy 0.308212 Eh
Thermal correction to Enthalpy 0.309157 Eh
Thermal correction to Gibbs Free Energy 0.246770 Eh
Sum of electronic and zero-point Energies -727.710195 Eh
Sum of electronic and thermal Energies -727.694039 Eh
Sum of electronic and thermal Enthalpies -727.693095 Eh
Sum of electronic and thermal Free Energies -727.755482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8994 -0.9587 1.8868 2.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7558 -104.8666 -102.0003 -4.9918 14.5026 7.9150

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