GENERAL INFO

Title: 000101993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.691519379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5735 6.1478 -0.9996 6.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5127 -126.0869 -139.5409 -5.3335 0.1257 -1.5724

JOB |

Energies

Energy Value Units
SCF Done: -920.691531107 Eh
Zero-point correction 0.363700 Eh
Thermal correction to Energy 0.386009 Eh
Thermal correction to Enthalpy 0.386953 Eh
Thermal correction to Gibbs Free Energy 0.309766 Eh
Sum of electronic and zero-point Energies -920.327832 Eh
Sum of electronic and thermal Energies -920.305522 Eh
Sum of electronic and thermal Enthalpies -920.304578 Eh
Sum of electronic and thermal Free Energies -920.381765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5823 6.2259 0.0152 6.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5498 -127.1239 -139.7010 -5.6163 -0.0309 -0.0738

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