GENERAL INFO

Title: 000015467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 2
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: -1011.87183472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3360 5.4878 -0.2281 5.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6144 -121.2538 -138.6608 3.1267 1.1480 8.1874

JOB |

Energies

Energy Value Units
SCF Done: -1011.87181410 Eh
Zero-point correction 0.358420 Eh
Thermal correction to Energy 0.379925 Eh
Thermal correction to Enthalpy 0.380869 Eh
Thermal correction to Gibbs Free Energy 0.307352 Eh
Sum of electronic and zero-point Energies -1011.513394 Eh
Sum of electronic and thermal Energies -1011.491889 Eh
Sum of electronic and thermal Enthalpies -1011.490945 Eh
Sum of electronic and thermal Free Energies -1011.564462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5890 5.6006 0.4923 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1498 -121.1364 -139.3530 -3.5175 2.3471 -7.6931

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