GENERAL INFO

Title: 000016116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.279415114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6984 -2.2299 2.9269 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5735 -103.3480 -103.2407 0.4966 -1.9591 -3.9802

JOB |

Energies

Energy Value Units
SCF Done: -729.279455499 Eh
Zero-point correction 0.317161 Eh
Thermal correction to Energy 0.333505 Eh
Thermal correction to Enthalpy 0.334449 Eh
Thermal correction to Gibbs Free Energy 0.272084 Eh
Sum of electronic and zero-point Energies -728.962294 Eh
Sum of electronic and thermal Energies -728.945950 Eh
Sum of electronic and thermal Enthalpies -728.945006 Eh
Sum of electronic and thermal Free Energies -729.007371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 2.1195 2.9867 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5940 -103.6937 -102.9816 0.9176 2.5537 3.9098

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