GENERAL INFO

Title: 000019768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -937.968187686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7519 -2.8676 -2.1201 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4018 -120.4926 -138.6653 2.8838 6.5394 -2.1804

JOB |

Energies

Energy Value Units
SCF Done: -937.968175030 Eh
Zero-point correction 0.381823 Eh
Thermal correction to Energy 0.400983 Eh
Thermal correction to Enthalpy 0.401927 Eh
Thermal correction to Gibbs Free Energy 0.335238 Eh
Sum of electronic and zero-point Energies -937.586352 Eh
Sum of electronic and thermal Energies -937.567192 Eh
Sum of electronic and thermal Enthalpies -937.566248 Eh
Sum of electronic and thermal Free Energies -937.632937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 -3.2422 -1.3727 3.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9196 -122.8189 -136.9869 3.7017 4.9114 -6.6249

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