GENERAL INFO

Title: 000060120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.367022417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0235 -0.5327 1.2026 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5430 -111.6154 -122.1468 5.3923 2.0877 6.8286

JOB |

Energies

Energy Value Units
SCF Done: -827.366910452 Eh
Zero-point correction 0.347909 Eh
Thermal correction to Energy 0.364596 Eh
Thermal correction to Enthalpy 0.365540 Eh
Thermal correction to Gibbs Free Energy 0.301459 Eh
Sum of electronic and zero-point Energies -827.019002 Eh
Sum of electronic and thermal Energies -827.002314 Eh
Sum of electronic and thermal Enthalpies -827.001370 Eh
Sum of electronic and thermal Free Energies -827.065451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0429 0.1048 1.2954 1.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3999 -108.3391 -125.1773 5.8221 -0.2219 -2.2362

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