GENERAL INFO

Title: 000201477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -711.893027558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4364 0.3534 -0.2039 0.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9870 -93.1382 -103.3920 10.2254 4.2151 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -711.892978662 Eh
Zero-point correction 0.302377 Eh
Thermal correction to Energy 0.318615 Eh
Thermal correction to Enthalpy 0.319559 Eh
Thermal correction to Gibbs Free Energy 0.254647 Eh
Sum of electronic and zero-point Energies -711.590602 Eh
Sum of electronic and thermal Energies -711.574364 Eh
Sum of electronic and thermal Enthalpies -711.573420 Eh
Sum of electronic and thermal Free Energies -711.638331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4047 -0.3930 -0.1966 0.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1361 -94.0936 -102.4026 9.3747 -6.4926 -1.4885

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