GENERAL INFO

Title: 000099863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -825.373688947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4214 1.7224 -2.4940 3.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3163 -104.9473 -106.5351 -12.9331 0.9972 -4.8436

JOB |

Energies

Energy Value Units
SCF Done: -825.373682704 Eh
Zero-point correction 0.323808 Eh
Thermal correction to Energy 0.343652 Eh
Thermal correction to Enthalpy 0.344596 Eh
Thermal correction to Gibbs Free Energy 0.274221 Eh
Sum of electronic and zero-point Energies -825.049874 Eh
Sum of electronic and thermal Energies -825.030030 Eh
Sum of electronic and thermal Enthalpies -825.029086 Eh
Sum of electronic and thermal Free Energies -825.099462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 -1.8835 2.6847 3.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3040 -99.2831 -105.9317 2.8914 0.5623 -5.2725

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