GENERAL INFO

Title: 000092661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -714.616216475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8477 1.9815 0.6031 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5759 -107.9181 -100.1224 -2.5024 1.9462 -3.3352

JOB |

Energies

Energy Value Units
SCF Done: -714.616286965 Eh
Zero-point correction 0.361902 Eh
Thermal correction to Energy 0.381148 Eh
Thermal correction to Enthalpy 0.382092 Eh
Thermal correction to Gibbs Free Energy 0.312064 Eh
Sum of electronic and zero-point Energies -714.254385 Eh
Sum of electronic and thermal Energies -714.235139 Eh
Sum of electronic and thermal Enthalpies -714.234195 Eh
Sum of electronic and thermal Free Energies -714.304223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 2.0238 0.3747 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3561 -108.0750 -99.8047 -2.3385 1.7516 -2.6582

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