GENERAL INFO

Title: 000034651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28014
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: -714.358774423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8976 2.6342 1.7787 3.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3332 -111.9667 -98.9176 -4.2107 -4.1647 -2.6203

JOB |

Energies

Energy Value Units
SCF Done: -714.358762193 Eh
Zero-point correction 0.347014 Eh
Thermal correction to Energy 0.365404 Eh
Thermal correction to Enthalpy 0.366348 Eh
Thermal correction to Gibbs Free Energy 0.297660 Eh
Sum of electronic and zero-point Energies -714.011748 Eh
Sum of electronic and thermal Energies -713.993359 Eh
Sum of electronic and thermal Enthalpies -713.992414 Eh
Sum of electronic and thermal Free Energies -714.061102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9638 3.1331 0.1736 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8948 -111.3682 -100.0148 -4.5723 -1.4006 4.4023

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