GENERAL INFO

Title: 000119282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -934.362058276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1024 0.8424 -0.0590 2.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5007 -118.9810 -133.0051 6.3577 -1.4713 -1.5815

JOB |

Energies

Energy Value Units
SCF Done: -934.362051557 Eh
Zero-point correction 0.311584 Eh
Thermal correction to Energy 0.329742 Eh
Thermal correction to Enthalpy 0.330687 Eh
Thermal correction to Gibbs Free Energy 0.264213 Eh
Sum of electronic and zero-point Energies -934.050467 Eh
Sum of electronic and thermal Energies -934.032309 Eh
Sum of electronic and thermal Enthalpies -934.031365 Eh
Sum of electronic and thermal Free Energies -934.097839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1376 -0.7506 0.0080 2.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5379 -119.3768 -133.0857 -4.8820 0.6572 -1.2575

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