GENERAL INFO

Title: 000028933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22748
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: -936.719789639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.8550 -1.1614 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4286 -123.0966 -129.9741 6.1469 -6.6095 0.2433

JOB |

Energies

Energy Value Units
SCF Done: -936.719637209 Eh
Zero-point correction 0.353241 Eh
Thermal correction to Energy 0.374361 Eh
Thermal correction to Enthalpy 0.375305 Eh
Thermal correction to Gibbs Free Energy 0.302945 Eh
Sum of electronic and zero-point Energies -936.366396 Eh
Sum of electronic and thermal Energies -936.345276 Eh
Sum of electronic and thermal Enthalpies -936.344332 Eh
Sum of electronic and thermal Free Energies -936.416692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 1.0048 -1.0332 1.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2545 -123.4037 -129.5705 5.2094 7.4424 0.3566

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