GENERAL INFO

Title: 000026226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -786.166643062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6494 0.9386 -2.7373 4.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0496 -89.1060 -102.2196 -16.1787 8.4707 -3.6253

JOB |

Energies

Energy Value Units
SCF Done: -786.166568110 Eh
Zero-point correction 0.300237 Eh
Thermal correction to Energy 0.316897 Eh
Thermal correction to Enthalpy 0.317841 Eh
Thermal correction to Gibbs Free Energy 0.253341 Eh
Sum of electronic and zero-point Energies -785.866331 Eh
Sum of electronic and thermal Energies -785.849671 Eh
Sum of electronic and thermal Enthalpies -785.848727 Eh
Sum of electronic and thermal Free Energies -785.913228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9841 -1.4470 -1.9317 4.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2437 -87.1295 -101.7851 -16.8361 -4.1552 2.9699

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