GENERAL INFO

Title: 000039083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3
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: -862.323901288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4817 2.3592 1.8241 3.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9918 -126.3749 -107.0487 -3.9472 3.3238 2.2707

JOB |

Energies

Energy Value Units
SCF Done: -862.323902246 Eh
Zero-point correction 0.312379 Eh
Thermal correction to Energy 0.331108 Eh
Thermal correction to Enthalpy 0.332052 Eh
Thermal correction to Gibbs Free Energy 0.262756 Eh
Sum of electronic and zero-point Energies -862.011523 Eh
Sum of electronic and thermal Energies -861.992794 Eh
Sum of electronic and thermal Enthalpies -861.991850 Eh
Sum of electronic and thermal Free Energies -862.061147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6669 -0.9906 2.6376 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8291 -122.9136 -111.5351 -7.6404 1.9611 7.3759

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