GENERAL INFO

Title: 000121172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92620
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: -729.246870451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2628 1.7670 -2.9539 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1174 -99.1629 -107.2469 5.6149 6.7050 6.3892

JOB |

Energies

Energy Value Units
SCF Done: -729.246966657 Eh
Zero-point correction 0.316388 Eh
Thermal correction to Energy 0.333116 Eh
Thermal correction to Enthalpy 0.334061 Eh
Thermal correction to Gibbs Free Energy 0.271016 Eh
Sum of electronic and zero-point Energies -728.930578 Eh
Sum of electronic and thermal Energies -728.913850 Eh
Sum of electronic and thermal Enthalpies -728.912906 Eh
Sum of electronic and thermal Free Energies -728.975951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 1.5763 3.1412 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8543 -99.7463 -108.7169 -6.2488 2.1836 -6.1210

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