GENERAL INFO

Title: 000231072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.713091230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7483 -0.5129 -1.1475 2.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8181 -128.4521 -123.6472 0.5139 -2.8305 2.1776

JOB |

Energies

Energy Value Units
SCF Done: -881.713022527 Eh
Zero-point correction 0.350610 Eh
Thermal correction to Energy 0.371459 Eh
Thermal correction to Enthalpy 0.372403 Eh
Thermal correction to Gibbs Free Energy 0.297613 Eh
Sum of electronic and zero-point Energies -881.362412 Eh
Sum of electronic and thermal Energies -881.341564 Eh
Sum of electronic and thermal Enthalpies -881.340620 Eh
Sum of electronic and thermal Free Energies -881.415410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6968 0.0240 1.3260 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2369 -129.2808 -122.7359 -1.1398 -3.7945 0.5755

Report data Creative Commons License
This HTML file Creative Commons License