GENERAL INFO

Title: 000060179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -790.718120078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 -1.5631 -1.7528 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0838 -104.0190 -115.3203 7.4577 5.1356 -0.1629

JOB |

Energies

Energy Value Units
SCF Done: -790.718037910 Eh
Zero-point correction 0.372090 Eh
Thermal correction to Energy 0.393810 Eh
Thermal correction to Enthalpy 0.394754 Eh
Thermal correction to Gibbs Free Energy 0.317658 Eh
Sum of electronic and zero-point Energies -790.345948 Eh
Sum of electronic and thermal Energies -790.324228 Eh
Sum of electronic and thermal Enthalpies -790.323284 Eh
Sum of electronic and thermal Free Energies -790.400380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 -1.9248 1.3360 2.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6237 -104.1060 -114.9436 -9.1565 3.4514 2.8617

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