GENERAL INFO

Title: 000058255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.405170668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6695 -0.1774 0.0060 2.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5850 -101.1240 -103.5010 7.2953 1.0317 2.8404

JOB |

Energies

Energy Value Units
SCF Done: -714.405163958 Eh
Zero-point correction 0.349258 Eh
Thermal correction to Energy 0.367017 Eh
Thermal correction to Enthalpy 0.367961 Eh
Thermal correction to Gibbs Free Energy 0.302713 Eh
Sum of electronic and zero-point Energies -714.055906 Eh
Sum of electronic and thermal Energies -714.038147 Eh
Sum of electronic and thermal Enthalpies -714.037203 Eh
Sum of electronic and thermal Free Energies -714.102451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6684 -0.1832 -0.0667 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8599 -100.8979 -103.6901 -7.4980 0.4561 -2.5806

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