GENERAL INFO

Title: 000029900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21179
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: -936.749541365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2199 5.2226 0.5982 5.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4430 -126.5618 -126.2499 -0.1712 0.1676 1.2021

JOB |

Energies

Energy Value Units
SCF Done: -936.749466955 Eh
Zero-point correction 0.355332 Eh
Thermal correction to Energy 0.375471 Eh
Thermal correction to Enthalpy 0.376416 Eh
Thermal correction to Gibbs Free Energy 0.302325 Eh
Sum of electronic and zero-point Energies -936.394135 Eh
Sum of electronic and thermal Energies -936.373996 Eh
Sum of electronic and thermal Enthalpies -936.373051 Eh
Sum of electronic and thermal Free Energies -936.447142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1671 5.2588 -0.4591 5.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9971 -126.2148 -126.5511 0.4297 0.5532 0.6131

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