GENERAL INFO

Title: 000003103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -866.598468752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9279 -1.8325 1.2363 2.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3295 -121.6771 -119.1914 -2.1149 1.2454 -2.0447

JOB |

Energies

Energy Value Units
SCF Done: -866.598383927 Eh
Zero-point correction 0.373059 Eh
Thermal correction to Energy 0.391268 Eh
Thermal correction to Enthalpy 0.392212 Eh
Thermal correction to Gibbs Free Energy 0.325234 Eh
Sum of electronic and zero-point Energies -866.225325 Eh
Sum of electronic and thermal Energies -866.207116 Eh
Sum of electronic and thermal Enthalpies -866.206172 Eh
Sum of electronic and thermal Free Energies -866.273150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1611 1.9868 -0.6736 2.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2241 -120.6877 -120.5269 1.8461 -0.6702 -2.2347

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