GENERAL INFO

Title: 000146231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -710.986322765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0614 1.4514 1.1767 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8126 -83.1702 -98.5895 -1.3086 -7.1052 -2.3369

JOB |

Energies

Energy Value Units
SCF Done: -710.986312289 Eh
Zero-point correction 0.293892 Eh
Thermal correction to Energy 0.311642 Eh
Thermal correction to Enthalpy 0.312586 Eh
Thermal correction to Gibbs Free Energy 0.247258 Eh
Sum of electronic and zero-point Energies -710.692421 Eh
Sum of electronic and thermal Energies -710.674670 Eh
Sum of electronic and thermal Enthalpies -710.673726 Eh
Sum of electronic and thermal Free Energies -710.739055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 1.4162 -1.2192 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0149 -82.8464 -98.7680 1.0491 -7.3223 1.3507

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