GENERAL INFO

Title: 000036693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.664983989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1051 0.6493 -0.4043 1.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9707 -130.8845 -127.0173 -4.9569 -0.2712 5.0605

JOB |

Energies

Energy Value Units
SCF Done: -936.664895595 Eh
Zero-point correction 0.352937 Eh
Thermal correction to Energy 0.373482 Eh
Thermal correction to Enthalpy 0.374426 Eh
Thermal correction to Gibbs Free Energy 0.301205 Eh
Sum of electronic and zero-point Energies -936.311958 Eh
Sum of electronic and thermal Energies -936.291414 Eh
Sum of electronic and thermal Enthalpies -936.290470 Eh
Sum of electronic and thermal Free Energies -936.363690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1595 -0.5163 -0.4396 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6300 -129.2321 -127.4338 -6.8746 -0.4164 -5.2149

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