GENERAL INFO

Title: 000063432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43709
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: -936.687334209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4355 1.8600 -0.9890 2.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4539 -116.9480 -134.9238 6.2368 0.4439 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -936.687246252 Eh
Zero-point correction 0.353563 Eh
Thermal correction to Energy 0.374372 Eh
Thermal correction to Enthalpy 0.375316 Eh
Thermal correction to Gibbs Free Energy 0.299246 Eh
Sum of electronic and zero-point Energies -936.333683 Eh
Sum of electronic and thermal Energies -936.312874 Eh
Sum of electronic and thermal Enthalpies -936.311930 Eh
Sum of electronic and thermal Free Energies -936.388000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4835 1.8867 -0.8601 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7030 -117.5808 -134.4646 5.7452 1.4109 3.8015

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