GENERAL INFO

Title: 000057773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.346119042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1336 -1.3903 1.8064 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2952 -104.0640 -113.1317 4.3759 2.3475 -0.7842

JOB |

Energies

Energy Value Units
SCF Done: -788.346073573 Eh
Zero-point correction 0.329537 Eh
Thermal correction to Energy 0.348374 Eh
Thermal correction to Enthalpy 0.349319 Eh
Thermal correction to Gibbs Free Energy 0.278476 Eh
Sum of electronic and zero-point Energies -788.016536 Eh
Sum of electronic and thermal Energies -787.997699 Eh
Sum of electronic and thermal Enthalpies -787.996755 Eh
Sum of electronic and thermal Free Energies -788.067598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2546 -2.1344 -0.5942 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2349 -106.8318 -110.7516 -0.7854 4.3589 -3.9913

Report data Creative Commons License
This HTML file Creative Commons License