GENERAL INFO

Title: 000071695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46270
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: -729.244927797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 3.6905 2.7696 4.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6720 -104.7143 -100.5935 -0.7163 -2.8040 0.7544

JOB |

Energies

Energy Value Units
SCF Done: -729.244926455 Eh
Zero-point correction 0.314774 Eh
Thermal correction to Energy 0.331892 Eh
Thermal correction to Enthalpy 0.332836 Eh
Thermal correction to Gibbs Free Energy 0.266666 Eh
Sum of electronic and zero-point Energies -728.930153 Eh
Sum of electronic and thermal Energies -728.913035 Eh
Sum of electronic and thermal Enthalpies -728.912091 Eh
Sum of electronic and thermal Free Energies -728.978261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5427 -3.6921 2.7545 4.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7560 -104.8213 -100.8619 -0.0582 2.3298 -0.5481

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